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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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_380-b9064718/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_380-b9064718/inputs/seq.fa: 2 curr_seq: _CUUUUCUCUAGCUUCCUUUAU_ curr_seq: _AUAAAGGAAGCUAGAGAAAAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUUUUCUCUAGCUUCCUUUAU chainId: B, chainSeq: AUAAAGGAAGCUAGAGAAAAG 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: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712044 (E_RNA) where: Base-Base interactions energy: -2.513 where: short stacking energy: -2.513 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: 754.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -408.122564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.921792 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.044 local terms energy: -127.066773 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -378.230402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.286638 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.072 local terms energy: -111.194884 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -342.337963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.638969 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -77.166 Base-Backbone interact. energy: 0.092 local terms energy: -112.540407 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -279.514523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.514523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.876513 (E_RNA) where: Base-Base interactions energy: -185.737 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.295 local terms energy: -105.844189 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.192964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.862173 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -80.792 Base-Backbone interact. energy: 0.919 local terms energy: -103.386264 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -312.357294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299768 (E_RNA) where: Base-Base interactions energy: -207.151 where: short stacking energy: -56.384 Base-Backbone interact. energy: -0.784 local terms energy: -112.720285 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -304.367754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.367754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.237960 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -75.189 Base-Backbone interact. energy: -1.038 local terms energy: -99.013011 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -324.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.734891 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -78.038 Base-Backbone interact. energy: 0.664 local terms energy: -109.426791 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 16.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -321.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.767322 (E_RNA) where: Base-Base interactions energy: -238.619 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.723 local terms energy: -89.425105 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -293.560747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.560747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.381035 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -74.055 Base-Backbone interact. energy: 3.295 local terms energy: -95.955345 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 19.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -435.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.498893 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -96.780 Base-Backbone interact. energy: 0.421 local terms energy: -124.466715 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -402.199992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.458635 (E_RNA) where: Base-Base interactions energy: -295.348 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.474 local terms energy: -110.393158 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.531925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809914 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.137 local terms energy: -107.300772 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -345.578922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.578922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.964068 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.904 local terms energy: -104.501200 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 13.385 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -338.740951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.740951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493864 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.574 local terms energy: -105.802944 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -337.848550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025878 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -80.323 Base-Backbone interact. energy: 0.890 local terms energy: -101.236870 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -328.095892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.095892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.716949 (E_RNA) where: Base-Base interactions energy: -229.267 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.507 local terms energy: -110.943479 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -365.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343401 (E_RNA) where: Base-Base interactions energy: -256.708 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.331 local terms energy: -118.304259 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 9.952 (S_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: -387.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.509051 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -102.483 Base-Backbone interact. energy: 1.494 local terms energy: -119.411941 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 9.259 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -300.608178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.608178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.134075 (E_RNA) where: Base-Base interactions energy: -226.805 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.585 local terms energy: -90.743707 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 17.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -434.785905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.785905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160739 (E_RNA) where: Base-Base interactions energy: -314.422 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.447 local terms energy: -124.292011 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -413.131141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.346024 (E_RNA) where: Base-Base interactions energy: -303.545 where: short stacking energy: -87.973 Base-Backbone interact. energy: -1.322 local terms energy: -118.048341 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -394.165525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.305383 (E_RNA) where: Base-Base interactions energy: -284.175 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.426 local terms energy: -119.704278 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -378.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.702748 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -90.777 Base-Backbone interact. energy: -0.641 local terms energy: -94.507252 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -388.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.648057 (E_RNA) where: Base-Base interactions energy: -279.055 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.807 local terms energy: -117.786779 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -386.428028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759796 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -110.982 Base-Backbone interact. energy: -1.288 local terms energy: -114.424235 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -386.573645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.853810 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -105.162 Base-Backbone interact. energy: 0.063 local terms energy: -108.452072 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 8.280 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -316.145009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008214 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.489 local terms energy: -107.947620 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 20.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -386.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.946875 (E_RNA) where: Base-Base interactions energy: -282.672 where: short stacking energy: -95.197 Base-Backbone interact. energy: 0.388 local terms energy: -109.663483 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -314.670755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.518551 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.172 local terms energy: -98.734477 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 6.848 (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: 5 Temperature: 0.900000 Total energy: -442.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.439748 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.242 local terms energy: -135.775028 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -421.450341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.450341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.421419 (E_RNA) where: Base-Base interactions energy: -300.495 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.319 local terms energy: -128.135327 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.513713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.513713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993587 (E_RNA) where: Base-Base interactions energy: -304.068 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.898 local terms energy: -122.028276 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -408.565481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.565481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.234859 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.386 local terms energy: -125.216863 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -378.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285997 (E_RNA) where: Base-Base interactions energy: -289.476 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.540 local terms energy: -97.066179 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -413.363139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.363139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364436 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.755 local terms energy: -114.729244 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -391.269454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.313714 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -110.986 Base-Backbone interact. energy: 6.093 local terms energy: -122.732699 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -34.931 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -397.776056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.797497 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -100.485 Base-Backbone interact. energy: -0.017 local terms energy: -109.963680 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -358.856861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878913 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -100.893 Base-Backbone interact. energy: -2.196 local terms energy: -108.397067 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -310.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979905 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.121 local terms energy: -108.241908 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 25.528 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -450.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.516172 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -101.886 Base-Backbone interact. energy: -2.059 local terms energy: -132.750861 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -430.394795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.394795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.116285 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.387 local terms energy: -125.229719 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -439.004719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.004719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.466255 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -109.133 Base-Backbone interact. energy: 3.428 local terms energy: -130.917753 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -436.711125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.711125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.770028 (E_RNA) where: Base-Base interactions energy: -319.773 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.526 local terms energy: -120.471055 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 4.059 (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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -404.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.716096 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -100.277 Base-Backbone interact. energy: 0.484 local terms energy: -114.214897 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 4.068 (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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -397.404219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.404219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846220 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -107.783 Base-Backbone interact. energy: 0.474 local terms energy: -107.783461 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -398.846182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.846182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.099735 (E_RNA) where: Base-Base interactions energy: -287.251 where: short stacking energy: -110.779 Base-Backbone interact. energy: 0.555 local terms energy: -122.403060 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 10.254 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -451.355230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.355230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.137839 (E_RNA) where: Base-Base interactions energy: -315.537 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.430 local terms energy: -146.170646 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -376.036383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.055309 (E_RNA) where: Base-Base interactions energy: -276.786 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.289 local terms energy: -105.980133 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 7.019 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -353.719756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.719756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.434156 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.798 local terms energy: -98.784637 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -7.482 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.891926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762269 (E_RNA) where: Base-Base interactions energy: -334.086 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.254 local terms energy: -125.421740 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -434.156702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.140988 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -116.099 Base-Backbone interact. energy: -1.193 local terms energy: -125.423422 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -412.840397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.840397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.771631 (E_RNA) where: Base-Base interactions energy: -294.597 where: short stacking energy: -104.499 Base-Backbone interact. energy: 0.835 local terms energy: -130.387267 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -452.422785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.209548 (E_RNA) where: Base-Base interactions energy: -332.019 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.491 local terms energy: -124.699316 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 4.787 (S_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: 7 Temperature: 1.100000 Total energy: -421.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.452175 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -110.934 Base-Backbone interact. energy: 0.380 local terms energy: -113.704366 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -413.092166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.092166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.504842 (E_RNA) where: Base-Base interactions energy: -297.383 where: short stacking energy: -117.011 Base-Backbone interact. energy: 0.494 local terms energy: -131.105430 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -393.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.714400 (E_RNA) where: Base-Base interactions energy: -289.394 where: short stacking energy: -103.844 Base-Backbone interact. energy: 0.759 local terms energy: -112.207159 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -440.979242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.324549 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.058 local terms energy: -132.759481 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 3.345 (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: 7 Temperature: 1.300000 Total energy: -385.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.623378 (E_RNA) where: Base-Base interactions energy: -285.028 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.388 local terms energy: -112.207435 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -372.030573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.030573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.558186 (E_RNA) where: Base-Base interactions energy: -287.989 where: short stacking energy: -110.306 Base-Backbone interact. energy: -1.717 local terms energy: -95.868448 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -444.235186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.235186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.114339 (E_RNA) where: Base-Base interactions energy: -316.979 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.031 local terms energy: -132.104071 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -447.741145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.619516 (E_RNA) where: Base-Base interactions energy: -323.719 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.263 local terms energy: -128.638318 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 4.878 (S_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: 8 Temperature: 1.000000 Total energy: -481.962149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.962149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380223 (E_RNA) where: Base-Base interactions energy: -356.780 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.123 local terms energy: -129.477652 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -402.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339118 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -96.290 Base-Backbone interact. energy: 0.992 local terms energy: -119.777027 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -411.377752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.377752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.437598 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -110.469 Base-Backbone interact. energy: -1.260 local terms energy: -117.796993 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -446.538349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.538349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628356 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.236 local terms energy: -125.526829 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -470.812868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.062480 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.004 local terms energy: -132.512822 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -393.265668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.319104 (E_RNA) where: Base-Base interactions energy: -284.994 where: short stacking energy: -108.994 Base-Backbone interact. energy: -0.532 local terms energy: -115.793666 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -423.239914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.621956 (E_RNA) where: Base-Base interactions energy: -304.181 where: short stacking energy: -113.355 Base-Backbone interact. energy: -1.157 local terms energy: -126.283995 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -380.089112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.089112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.596023 (E_RNA) where: Base-Base interactions energy: -276.283 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.021 local terms energy: -107.291959 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -474.208864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.208864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011271 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -110.073 Base-Backbone interact. energy: 0.018 local terms energy: -121.406152 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.041842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.859483 (E_RNA) where: Base-Base interactions energy: -343.401 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.100 local terms energy: -136.358767 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. 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: -451.124747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385441 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -117.354 Base-Backbone interact. energy: 1.385 local terms energy: -132.631539 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 9.261 (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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -433.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757569 (E_RNA) where: Base-Base interactions energy: -307.406 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.877 local terms energy: -132.474387 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -381.256400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628984 (E_RNA) where: Base-Base interactions energy: -278.896 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.427 local terms energy: -111.306421 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 9.373 (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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -487.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933120 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.074 local terms energy: -120.849352 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -43.341 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -438.629506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.717847 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.367 local terms energy: -123.366333 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -458.199351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.199351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.597095 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.902 local terms energy: -137.562199 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 8.398 (S_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: 9 Temperature: 1.300000 Total energy: -373.992615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.992615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.365588 (E_RNA) where: Base-Base interactions energy: -268.106 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.046 local terms energy: -113.213231 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -387.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.517812 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -99.953 Base-Backbone interact. energy: -1.099 local terms energy: -124.517879 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 12.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -487.945941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.487226 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.010 local terms energy: -137.771108 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 4.541 (S_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: 10 Temperature: 0.950000 Total energy: -468.108041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956469 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.328 local terms energy: -124.557697 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -473.558718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.195391 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.448 local terms energy: -138.620793 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. 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: -444.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.129096 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -112.780 Base-Backbone interact. energy: -2.215 local terms energy: -123.467819 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 8.165 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -496.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.470688 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.035 local terms energy: -138.528439 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -386.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246607 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.415 local terms energy: -114.053026 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 7.153 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.834572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.834572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234692 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.481 local terms energy: -127.746832 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 10.400 (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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -440.963441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.112872 (E_RNA) where: Base-Base interactions energy: -332.512 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.706 local terms energy: -112.241872 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -421.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.091971 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.221 local terms energy: -110.297379 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -30.390 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -349.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.876436 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.024 local terms energy: -109.514687 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -487.329995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.329995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136948 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.011 local terms energy: -139.874228 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -487.108555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.351371 (E_RNA) where: Base-Base interactions energy: -353.117 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.712 local terms energy: -136.085291 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -467.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515391 (E_RNA) where: Base-Base interactions energy: -345.748 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.547 local terms energy: -135.219815 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 13.806 (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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -518.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959134 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.001 local terms energy: -143.216529 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -458.727051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.727051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.351593 (E_RNA) where: Base-Base interactions energy: -343.116 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.336 local terms energy: -120.898984 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -458.290269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.290269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.765578 (E_RNA) where: Base-Base interactions energy: -343.385 where: short stacking energy: -137.675 Base-Backbone interact. energy: 1.851 local terms energy: -122.231995 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -364.348741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763069 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.440 local terms energy: -104.003366 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 10.414 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -453.254542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.254542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627694 (E_RNA) where: Base-Base interactions energy: -328.562 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.293 local terms energy: -131.170598 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -450.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.878299 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.039 local terms energy: -115.986655 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.542 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -325.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974710 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.033 local terms energy: -104.176766 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -493.180356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.180356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467982 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -136.152 Base-Backbone interact. energy: -1.443 local terms energy: -136.110990 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -484.739419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.095491 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.039 local terms energy: -140.773949 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -536.140356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938478 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.005 local terms energy: -152.503839 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -45.669 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: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -464.278562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.276250 (E_RNA) where: Base-Base interactions energy: -336.715 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.399 local terms energy: -136.162467 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -464.416088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.251691 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -127.217 Base-Backbone interact. energy: -1.125 local terms energy: -132.971649 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 6.836 (S_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: 12 Temperature: 1.150000 Total energy: -465.045471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.045471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.553614 (E_RNA) where: Base-Base interactions energy: -331.066 where: short stacking energy: -111.060 Base-Backbone interact. energy: -0.510 local terms energy: -135.977303 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -468.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.338405 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -132.798 Base-Backbone interact. energy: 1.144 local terms energy: -134.033205 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -374.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.566820 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -95.628 Base-Backbone interact. energy: -1.257 local terms energy: -95.071548 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 7.413 (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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -448.406017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.406017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.828436 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.127 local terms energy: -120.846928 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 3.422 (S_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: 12 Temperature: 1.350000 Total energy: -338.200413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981096 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.183 local terms energy: -103.306588 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -496.118423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.413152 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.805 local terms energy: -146.059202 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -539.943663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.570229 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.001 local terms energy: -154.355603 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -480.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887139 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.005 local terms energy: -135.929407 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -467.095776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.095776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.238738 (E_RNA) where: Base-Base interactions energy: -339.164 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.710 local terms energy: -133.365244 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -451.319308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.319308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.059925 (E_RNA) where: Base-Base interactions energy: -316.106 where: short stacking energy: -121.606 Base-Backbone interact. energy: 0.353 local terms energy: -143.307514 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -461.554203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085249 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.739 local terms energy: -126.321601 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 4.531 (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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -464.084206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.084206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.983086 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.380 local terms energy: -145.935717 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.441 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -434.747673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.136729 (E_RNA) where: Base-Base interactions energy: -321.506 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.038 local terms energy: -114.592682 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 1.389 (S_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: -375.180587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.378452 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.139 local terms energy: -93.669128 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -326.510502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.510502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.576974 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -82.583 Base-Backbone interact. energy: 1.489 local terms energy: -103.181195 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -565.641666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075119 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.280 local terms energy: -159.382290 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -479.740448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.724784 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.570 local terms energy: -132.736401 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -487.670056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428983 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -135.015 Base-Backbone interact. energy: -1.018 local terms energy: -133.930204 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.759 (S_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: 14 Temperature: 1.050000 Total energy: -477.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.383845 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.389 local terms energy: -138.254567 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 5.227 (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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -486.271580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.271580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027480 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.630 local terms energy: -124.899510 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -427.544569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.544569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.877350 (E_RNA) where: Base-Base interactions energy: -297.993 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.250 local terms energy: -133.634110 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -452.515257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.515257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.057563 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.150 local terms energy: -135.204668 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -443.323092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.424952 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.115 local terms energy: -116.425621 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -400.205666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.205666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153077 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.135 local terms energy: -109.617341 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -329.171367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.683434 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -84.350 Base-Backbone interact. energy: 0.171 local terms energy: -108.010241 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -571.867270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183915 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -157.762587 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -486.037681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.677582 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -132.298 Base-Backbone interact. energy: -1.405 local terms energy: -141.331593 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -476.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.203816 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.990 local terms energy: -136.265810 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. 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: -473.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488463 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.828 local terms energy: -132.851916 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -447.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.964624 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -115.405 Base-Backbone interact. energy: 0.608 local terms energy: -124.678310 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 8.646 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -462.968929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341251 (E_RNA) where: Base-Base interactions energy: -334.481 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.933 local terms energy: -137.960714 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -431.767871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.767871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.105791 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.658 local terms energy: -128.627363 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 5.338 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -415.638504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.638504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326297 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -106.811 Base-Backbone interact. energy: 0.479 local terms energy: -116.711071 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -455.873594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.873594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.956360 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.349 local terms energy: -127.206554 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -325.892786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.892786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197430 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.067 local terms energy: -109.450257 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -574.475413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357177 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.240 local terms energy: -172.172156 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -489.462337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.692258 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.730 local terms energy: -142.581831 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -485.580423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.435258 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.592 local terms energy: -129.090148 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.110217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.110217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958695 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.599 local terms energy: -127.475922 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -36.586 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -444.869700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.869700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239632 (E_RNA) where: Base-Base interactions energy: -329.077 where: short stacking energy: -117.277 Base-Backbone interact. energy: 0.214 local terms energy: -120.376560 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 4.370 (S_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: 16 Temperature: 1.150000 Total energy: -453.133016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.133016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222984 (E_RNA) where: Base-Base interactions energy: -325.472 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.219 local terms energy: -131.532004 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -441.326618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.326618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.138552 (E_RNA) where: Base-Base interactions energy: -312.937 where: short stacking energy: -117.049 Base-Backbone interact. energy: 0.193 local terms energy: -132.394422 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -416.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.173824 (E_RNA) where: Base-Base interactions energy: -313.985 where: short stacking energy: -104.943 Base-Backbone interact. energy: 3.046 local terms energy: -110.234961 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -465.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.556761 (E_RNA) where: Base-Base interactions energy: -340.827 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.194 local terms energy: -126.535963 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -345.427598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390924 (E_RNA) where: Base-Base interactions energy: -249.765 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.340 local terms energy: -109.285784 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 13.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -562.712060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802275 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.008 local terms energy: -160.437852 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.396 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -515.733057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056591 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.407 local terms energy: -135.178054 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -505.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035893 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.160 local terms energy: -146.544630 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -475.397518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805386 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -131.400 Base-Backbone interact. energy: -1.697 local terms energy: -132.158527 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -471.145764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127192 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -129.239 Base-Backbone interact. energy: 0.092 local terms energy: -142.180780 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -463.394793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314378 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -122.094 Base-Backbone interact. energy: 1.391 local terms energy: -124.454049 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -427.029963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.029963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.420755 (E_RNA) where: Base-Base interactions energy: -310.924 where: short stacking energy: -109.355 Base-Backbone interact. energy: 0.277 local terms energy: -120.045801 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -455.044987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364307 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.113 local terms energy: -119.129755 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -421.596813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.596813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.433979 (E_RNA) where: Base-Base interactions energy: -313.980 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.124 local terms energy: -113.330389 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -342.555206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.051908 (E_RNA) where: Base-Base interactions energy: -252.802 where: short stacking energy: -94.734 Base-Backbone interact. energy: 0.827 local terms energy: -104.077188 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -569.446458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813436 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.796757 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -47.985 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -518.832748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355265 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.539 local terms energy: -140.498615 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.267071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.267071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831514 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -130.410 Base-Backbone interact. energy: 0.027 local terms energy: -141.151690 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -462.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.731855 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.606 local terms energy: -131.461518 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 4.059 (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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -493.784126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.784126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962468 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.217 local terms energy: -146.723178 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 7.178 (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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -460.575596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.575596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.183923 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -116.289 Base-Backbone interact. energy: 2.074 local terms energy: -137.465204 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -470.701461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971135 (E_RNA) where: Base-Base interactions energy: -346.526 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.117 local terms energy: -127.466139 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -450.457916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.505010 (E_RNA) where: Base-Base interactions energy: -331.025 where: short stacking energy: -127.700 Base-Backbone interact. energy: 2.244 local terms energy: -129.052801 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -436.152524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.152524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050241 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.088 local terms energy: -121.095838 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -355.500068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.453874 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -102.561 Base-Backbone interact. energy: 0.905 local terms energy: -111.535988 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 16.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -568.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079117 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.000 local terms energy: -160.972543 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -508.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173937 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.621 local terms energy: -136.421714 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -523.385686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.385686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511644 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.827 local terms energy: -143.081520 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -506.553585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.553585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555195 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.069 local terms energy: -157.746711 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -470.226138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.665220 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.376 local terms energy: -137.511959 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -487.112713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499805 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -133.225 Base-Backbone interact. energy: 2.469 local terms energy: -132.913871 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -448.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822693 (E_RNA) where: Base-Base interactions energy: -316.822 where: short stacking energy: -117.292 Base-Backbone interact. energy: 0.969 local terms energy: -135.969792 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 3.490 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -431.645307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.645307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.176807 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.575 local terms energy: -133.323917 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -436.109374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.109374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.210947 (E_RNA) where: Base-Base interactions energy: -323.574 where: short stacking energy: -123.929 Base-Backbone interact. energy: 1.096 local terms energy: -118.733550 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.346 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -324.800334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.800334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.906893 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.654 local terms energy: -115.034534 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 16.107 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -527.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960719 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.773 local terms energy: -140.730212 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.013 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -572.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383460 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -156.063890 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.491 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -526.142450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.142450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.809617 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.031 local terms energy: -156.653555 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -521.141778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.141778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674780 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -148.409 Base-Backbone interact. energy: 0.140 local terms energy: -128.351119 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -491.581817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.581817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911915 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -134.154 Base-Backbone interact. energy: 4.659 local terms energy: -138.647410 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -467.702374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.702374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.519151 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -128.227 Base-Backbone interact. energy: -2.035 local terms energy: -129.016934 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -447.461903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.290089 (E_RNA) where: Base-Base interactions energy: -325.480 where: short stacking energy: -112.675 Base-Backbone interact. energy: 2.674 local terms energy: -125.484224 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.894837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.894837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.755693 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.802 local terms energy: -127.474688 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 10.861 (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: 20 Temperature: 1.300000 Total energy: -443.899080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.899080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948372 (E_RNA) where: Base-Base interactions energy: -330.565 where: short stacking energy: -118.693 Base-Backbone interact. energy: 0.045 local terms energy: -122.428710 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -336.570592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.570592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929407 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.121 local terms energy: -113.747176 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 13.359 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -531.182078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394794 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.875 local terms energy: -158.109782 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -562.342334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354605 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.000 local terms energy: -154.939252 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.358 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -542.683606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863526 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.773 local terms energy: -143.172793 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -46.189 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -501.253218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037842 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -133.433 Base-Backbone interact. energy: 0.243 local terms energy: -137.577972 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.630 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -525.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902567 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.326 local terms energy: -130.077556 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -460.440206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363217 (E_RNA) where: Base-Base interactions energy: -331.057 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.411 local terms energy: -131.895033 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148685 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.723 local terms energy: -138.654233 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -450.232276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.233020 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -110.220 Base-Backbone interact. energy: -0.121 local terms energy: -125.176135 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 4.001 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -428.332914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.332914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.567766 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -107.512 Base-Backbone interact. energy: 1.232 local terms energy: -123.017565 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -362.052227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049735 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.377 local terms energy: -107.812173 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 11.998 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -572.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642748 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.000 local terms energy: -164.563706 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -522.687555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397141 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.183 local terms energy: -141.599412 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -548.041697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698468 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.207 local terms energy: -154.854449 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -502.579795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154806 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.014 local terms energy: -133.793339 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -529.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755480 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.304 local terms energy: -147.860153 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -462.752458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.107941 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.216 local terms energy: -131.084768 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.922356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.922356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.147081 (E_RNA) where: Base-Base interactions energy: -341.412 where: short stacking energy: -121.126 Base-Backbone interact. energy: 1.983 local terms energy: -130.717897 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -441.784896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.784896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.438556 (E_RNA) where: Base-Base interactions energy: -324.481 where: short stacking energy: -118.862 Base-Backbone interact. energy: 1.053 local terms energy: -124.010046 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -441.046628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.046628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.755578 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -123.528 Base-Backbone interact. energy: -0.148 local terms energy: -133.054766 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 9.709 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -340.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.951723 (E_RNA) where: Base-Base interactions energy: -243.082 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.180 local terms energy: -108.689827 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -577.130497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252668 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.001 local terms energy: -162.992670 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -561.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125382 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.128 local terms energy: -150.445629 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -516.067208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.067208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.861487 (E_RNA) where: Base-Base interactions energy: -372.156 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.878 local terms energy: -143.827419 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -42.658 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -539.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453332 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.497 local terms energy: -142.795947 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -490.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007325 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.937 local terms energy: -132.786997 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -487.274088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.274088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997246 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.181 local terms energy: -137.716567 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -454.201385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084518 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -120.189 Base-Backbone interact. energy: 0.625 local terms energy: -120.943985 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -445.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.921514 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.082 local terms energy: -120.758584 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -416.543200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.543200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.606802 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.355 local terms energy: -129.541429 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 13.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -374.565531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.565531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641522 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.319 local terms energy: -112.426972 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 13.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -561.338560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395563 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.004 local terms energy: -161.681342 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.600 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -571.226492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521798 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.294 local terms energy: -167.975191 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -550.664384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193592 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.361 local terms energy: -158.769106 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -46.537 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -508.024797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977266 (E_RNA) where: Base-Base interactions energy: -369.787 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.109 local terms energy: -139.081605 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -503.567660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.567660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873192 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.591 local terms energy: -141.913249 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -468.336162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.275993 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -128.571 Base-Backbone interact. energy: -1.439 local terms energy: -129.310607 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -464.354178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370076 (E_RNA) where: Base-Base interactions energy: -342.748 where: short stacking energy: -126.450 Base-Backbone interact. energy: 0.342 local terms energy: -124.963879 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.128591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.128591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.049412 (E_RNA) where: Base-Base interactions energy: -320.406 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.469 local terms energy: -135.174391 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -409.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180178 (E_RNA) where: Base-Base interactions energy: -294.905 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.647 local terms energy: -123.627857 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 9.397 (S_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: 24 Temperature: 1.350000 Total energy: -402.793832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.793832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.261754 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -106.135 Base-Backbone interact. energy: 0.224 local terms energy: -115.913875 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -576.179900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582384 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.083 local terms energy: -172.173488 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -561.146093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601426 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.001 local terms energy: -155.832255 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.922 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -542.501985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.224864 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.722 local terms energy: -149.971402 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.988404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448455 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -134.148 Base-Backbone interact. energy: 1.549 local terms energy: -139.135847 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -501.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.304192 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.095 local terms energy: -140.183831 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 2.400 (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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -480.678010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015485 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -130.821 Base-Backbone interact. energy: 0.779 local terms energy: -126.111282 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -452.005683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.005683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.372696 (E_RNA) where: Base-Base interactions energy: -328.113 where: short stacking energy: -132.695 Base-Backbone interact. energy: 1.037 local terms energy: -128.296745 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -430.753790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.753790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.393583 (E_RNA) where: Base-Base interactions energy: -306.075 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.160 local terms energy: -133.158401 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -429.027993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.027993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.650551 (E_RNA) where: Base-Base interactions energy: -308.413 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.620 local terms energy: -122.617500 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -413.442196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.442196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.749209 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.053 local terms energy: -114.251790 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -583.070855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435630 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.003 local terms energy: -169.707782 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -574.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282924 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.714548 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -542.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.081199 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.127 local terms energy: -149.853363 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.547399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547209 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.830 local terms energy: -146.209914 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -493.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.754049 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.471 local terms energy: -133.945650 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -485.666334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985047 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.525 local terms energy: -115.925093 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.068 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -447.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163774 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -116.863 Base-Backbone interact. energy: -1.589 local terms energy: -124.607992 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -464.618316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888788 (E_RNA) where: Base-Base interactions energy: -340.065 where: short stacking energy: -132.445 Base-Backbone interact. energy: 0.493 local terms energy: -131.316153 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -441.535482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.240584 (E_RNA) where: Base-Base interactions energy: -329.640 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.272 local terms energy: -114.328816 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -398.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.118014 (E_RNA) where: Base-Base interactions energy: -290.482 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.050 local terms energy: -116.586207 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -575.123381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510709 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.004 local terms energy: -161.310177 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -559.705139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933434 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.009 local terms energy: -162.858538 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -571.370548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647961 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.001 local terms energy: -158.298540 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.920 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: 27 Temperature: 1.050000 Total energy: -507.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172808 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -139.732 Base-Backbone interact. energy: 1.874 local terms energy: -140.389774 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -491.410346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760315 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.357 local terms energy: -131.230105 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -39.923 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -501.369954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.369954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199696 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.348 local terms energy: -139.889986 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -432.703100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.149908 (E_RNA) where: Base-Base interactions energy: -314.167 where: short stacking energy: -114.033 Base-Backbone interact. energy: -2.457 local terms energy: -126.525844 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 10.447 (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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -471.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641374 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -120.590 Base-Backbone interact. energy: 2.153 local terms energy: -131.798897 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -442.072080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013041 (E_RNA) where: Base-Base interactions energy: -322.834 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.487 local terms energy: -126.665962 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 6.941 (S_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: 27 Temperature: 1.350000 Total energy: -383.838439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.784031 (E_RNA) where: Base-Base interactions energy: -277.554 where: short stacking energy: -110.008 Base-Backbone interact. energy: -1.233 local terms energy: -118.997751 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 13.946 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -558.254653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863368 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.009 local terms energy: -153.347550 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -45.457 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: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -573.433723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691254 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.122 local terms energy: -172.281849 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -563.228867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603368 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.003 local terms energy: -161.121239 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -506.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569429 (E_RNA) where: Base-Base interactions energy: -371.569 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.384 local terms energy: -136.152777 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -517.839874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921402 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -136.128 Base-Backbone interact. energy: 1.690 local terms energy: -141.193021 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -42.509 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: 28 Temperature: 1.150000 Total energy: -484.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045869 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -125.184 Base-Backbone interact. energy: 1.422 local terms energy: -129.516951 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -458.145475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.145475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.386147 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -123.519 Base-Backbone interact. energy: -1.297 local terms energy: -122.747682 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -415.305446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.305446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.612108 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.348 local terms energy: -125.406752 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -438.305337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.922198 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.879 local terms energy: -127.434897 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -385.798063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.798063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.861485 (E_RNA) where: Base-Base interactions energy: -295.388 where: short stacking energy: -90.175 Base-Backbone interact. energy: 1.270 local terms energy: -95.743419 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -550.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399305 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.091 local terms energy: -155.093154 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -567.534860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945853 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.122 local terms energy: -159.292842 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.351 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: 29 Temperature: 1.000000 Total energy: -564.145011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737717 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.000 local terms energy: -160.135200 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -532.372265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155748 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.864 local terms energy: -158.930663 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -490.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.079758 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.920 local terms energy: -144.822755 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -487.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.452029 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -135.887 Base-Backbone interact. energy: -0.048 local terms energy: -118.803691 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -478.214501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893131 (E_RNA) where: Base-Base interactions energy: -351.044 where: short stacking energy: -125.314 Base-Backbone interact. energy: 2.727 local terms energy: -130.576002 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -439.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648048 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.586 local terms energy: -128.773350 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -418.297911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.692531 (E_RNA) where: Base-Base interactions energy: -312.034 where: short stacking energy: -112.163 Base-Backbone interact. energy: -1.760 local terms energy: -113.897725 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -394.380141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608839 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.305 local terms energy: -104.076341 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -569.727584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053453 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.004 local terms energy: -159.552225 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -568.425854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854480 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.000 local terms energy: -160.647443 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -564.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985045 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.216 local terms energy: -155.197715 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -541.736023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261030 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -148.314 Base-Backbone interact. energy: 6.836 local terms energy: -157.069921 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -502.827176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688628 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.558 local terms energy: -135.840692 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -497.838475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634237 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.185 local terms energy: -139.062868 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.064 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -464.618204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.982486 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -123.747 Base-Backbone interact. energy: -1.157 local terms energy: -124.919380 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.060636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.060636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.428913 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.908 local terms energy: -134.972437 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -399.402089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.402089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.337413 (E_RNA) where: Base-Base interactions energy: -284.218 where: short stacking energy: -105.116 Base-Backbone interact. energy: -1.168 local terms energy: -119.951061 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 5.935 (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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -366.685008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.748132 (E_RNA) where: Base-Base interactions energy: -280.837 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.696 local terms energy: -98.215108 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -570.069599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159167 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.041 local terms energy: -161.517257 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -565.942569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071439 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.123 local terms energy: -158.074750 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -561.133217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375572 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.389385 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -536.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655747 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.589 local terms energy: -142.556277 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.279 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: 31 Temperature: 1.100000 Total energy: -495.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.573578 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -133.887 Base-Backbone interact. energy: 0.633 local terms energy: -140.747172 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -490.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.949197 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -128.831 Base-Backbone interact. energy: 0.576 local terms energy: -131.773750 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -465.407859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.407859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.492053 (E_RNA) where: Base-Base interactions energy: -342.307 where: short stacking energy: -126.275 Base-Backbone interact. energy: -1.337 local terms energy: -124.847428 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 3.084 (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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -432.175900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.175900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.070447 (E_RNA) where: Base-Base interactions energy: -318.217 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.560 local terms energy: -124.293531 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -437.605392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.605392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553892 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.110 local terms energy: -126.585276 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -401.958012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.958012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.127838 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -110.121 Base-Backbone interact. energy: 0.583 local terms energy: -114.566137 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -573.825975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420293 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.413 local terms energy: -162.552130 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -566.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176741 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.000 local terms energy: -153.434134 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -556.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.377766 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.001 local terms energy: -155.186205 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.408463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918595 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -144.521 Base-Backbone interact. energy: 0.228 local terms energy: -149.283401 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -488.110210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.110210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.472682 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.136 local terms energy: -124.473227 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -489.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640211 (E_RNA) where: Base-Base interactions energy: -360.231 where: short stacking energy: -125.528 Base-Backbone interact. energy: 0.640 local terms energy: -132.048692 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.768 (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: 32 Temperature: 1.200000 Total energy: -466.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344571 (E_RNA) where: Base-Base interactions energy: -352.866 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.677 local terms energy: -115.801122 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -444.881086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.442969 (E_RNA) where: Base-Base interactions energy: -314.220 where: short stacking energy: -117.339 Base-Backbone interact. energy: -1.191 local terms energy: -135.032464 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -465.784113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.320116 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -120.602 Base-Backbone interact. energy: 0.126 local terms energy: -139.749774 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -388.946183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185800 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.163 local terms energy: -103.364225 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 7.240 (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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -568.099977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308444 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.003 local terms energy: -152.934442 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.469 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -578.634333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844700 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.000 local terms energy: -163.590146 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -49.320 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -574.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141372 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.000 local terms energy: -162.714011 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.029 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -538.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710576 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -149.817 Base-Backbone interact. energy: 0.270 local terms energy: -141.867587 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -501.348446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.997184 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -140.641 Base-Backbone interact. energy: 5.281 local terms energy: -134.589103 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -489.812432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.812432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415602 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -132.934 Base-Backbone interact. energy: -1.682 local terms energy: -138.820451 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -480.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203278 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -123.456 Base-Backbone interact. energy: 1.589 local terms energy: -127.703393 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.508399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916543 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.093 local terms energy: -128.947283 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -421.397698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.397698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.394059 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.689 local terms energy: -120.744075 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 6.996 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -382.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.368123 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.681 local terms energy: -104.280820 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.052065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271981 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.149149 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -560.231795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410932 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.010 local terms energy: -160.449295 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -558.974333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229830 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.291 local terms energy: -145.310149 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.615268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687354 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -145.996 Base-Backbone interact. energy: 1.341 local terms energy: -141.040457 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -486.071720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513286 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.656 local terms energy: -130.184820 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -506.775657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.188441 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -140.262 Base-Backbone interact. energy: 2.671 local terms energy: -132.694436 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -40.786 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823272 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -132.859 Base-Backbone interact. energy: 1.665 local terms energy: -126.322174 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -38.001 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -448.159825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.159825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.934782 (E_RNA) where: Base-Base interactions energy: -323.235 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.347 local terms energy: -129.352317 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -442.415632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.207447 (E_RNA) where: Base-Base interactions energy: -326.376 where: short stacking energy: -122.549 Base-Backbone interact. energy: 0.974 local terms energy: -123.804686 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -376.751533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.145471 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.473 local terms energy: -119.829062 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 12.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -570.785822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898616 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.001 local terms energy: -167.836078 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -567.898807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415785 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.000 local terms energy: -159.345418 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -557.365042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177901 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.011 local terms energy: -157.279614 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -510.491110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776933 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.538 local terms energy: -136.945740 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -516.695763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.089302 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.371 local terms energy: -141.565237 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -476.561263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.561263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.927759 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -127.866 Base-Backbone interact. energy: 1.417 local terms energy: -126.334437 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 2.366 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -498.228449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.497463 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.191 local terms energy: -131.509058 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -474.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.459343 (E_RNA) where: Base-Base interactions energy: -341.829 where: short stacking energy: -125.007 Base-Backbone interact. energy: 8.872 local terms energy: -142.502325 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -39.564 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: 35 Temperature: 1.300000 Total energy: -408.840347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.840347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422776 (E_RNA) where: Base-Base interactions energy: -296.791 where: short stacking energy: -108.427 Base-Backbone interact. energy: 0.029 local terms energy: -120.661056 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 8.582 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -397.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.272827 (E_RNA) where: Base-Base interactions energy: -288.360 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.208 local terms energy: -119.704683 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 10.809 (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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -575.395504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584050 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.011 local terms energy: -160.947262 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -571.289527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564400 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.005 local terms energy: -167.274805 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -553.370823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683552 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.002 local terms energy: -145.291492 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -510.424775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.424775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602303 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.339 local terms energy: -141.138620 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -506.634871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484312 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.154 local terms energy: -135.642392 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -516.261637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.261637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234933 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.774 local terms energy: -142.455759 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -490.668870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.074805 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -132.657 Base-Backbone interact. energy: -1.031 local terms energy: -133.022269 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -478.379351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956782 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.697 local terms energy: -132.134526 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. 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: -411.415002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.415002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.489055 (E_RNA) where: Base-Base interactions energy: -299.553 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.594 local terms energy: -124.341974 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 13.074 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -385.442116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.442116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.753383 (E_RNA) where: Base-Base interactions energy: -293.912 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.923 local terms energy: -100.918564 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 10.311 (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: 37 Temperature: 0.900000 Total energy: -580.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822095 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.003 local terms energy: -160.818433 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -566.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386374 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.026 local terms energy: -158.640017 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -51.005 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: 37 Temperature: 1.000000 Total energy: -569.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203381 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.002 local terms energy: -163.632434 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -510.292200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.292200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082538 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -132.437 Base-Backbone interact. energy: 4.996 local terms energy: -142.444972 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -520.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257466 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.615 local terms energy: -140.001305 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.199450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.199450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837783 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -140.687 Base-Backbone interact. energy: -1.244 local terms energy: -134.663111 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -488.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765704 (E_RNA) where: Base-Base interactions energy: -352.102 where: short stacking energy: -123.543 Base-Backbone interact. energy: -1.038 local terms energy: -136.626007 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -467.088714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.088714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.263429 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.262 local terms energy: -116.218077 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -384.367060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.367060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.845501 (E_RNA) where: Base-Base interactions energy: -288.317 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.568 local terms energy: -106.960861 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 11.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -376.905707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.551174 (E_RNA) where: Base-Base interactions energy: -264.387 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.284 local terms energy: -125.828120 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -577.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729151 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.002 local terms energy: -160.914555 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.788 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: 38 Temperature: 0.950000 Total energy: -572.240613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344258 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.001 local terms energy: -157.551511 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -569.527767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859174 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.041 local terms energy: -161.914616 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -524.617486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785304 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.036 local terms energy: -143.120149 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.337 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -522.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585929 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.490 local terms energy: -139.071040 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -44.965 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -506.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038964 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.909 local terms energy: -135.101640 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -477.098286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.579270 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.977 local terms energy: -132.133272 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -471.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948330 (E_RNA) where: Base-Base interactions energy: -340.588 where: short stacking energy: -121.794 Base-Backbone interact. energy: 0.835 local terms energy: -133.195714 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -395.989134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.989134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.572192 (E_RNA) where: Base-Base interactions energy: -293.182 where: short stacking energy: -111.117 Base-Backbone interact. energy: -0.806 local terms energy: -110.583884 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 8.583 (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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -393.875240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.875240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.175786 (E_RNA) where: Base-Base interactions energy: -287.497 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.139 local terms energy: -113.540369 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 7.301 (S_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: 39 Temperature: 0.900000 Total energy: -573.098383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472104 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.126 local terms energy: -161.619508 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.296 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -568.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041885 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.000 local terms energy: -160.189094 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -556.775919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983348 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.239 local terms energy: -155.681575 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.810 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -532.297408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.297408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.356406 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -145.604 Base-Backbone interact. energy: -1.293 local terms energy: -152.820943 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -43.033 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -511.545949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298341 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -136.937 Base-Backbone interact. energy: 2.803 local terms energy: -134.336591 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -494.425685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.425685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.452926 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.372 local terms energy: -127.617220 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -511.470185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324107 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -146.420 Base-Backbone interact. energy: 0.965 local terms energy: -137.257665 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.181985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.181985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.012775 (E_RNA) where: Base-Base interactions energy: -347.876 where: short stacking energy: -134.583 Base-Backbone interact. energy: 0.775 local terms energy: -137.911505 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -396.798984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.798984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444253 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -115.528 Base-Backbone interact. energy: 1.457 local terms energy: -112.529407 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 18.645 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -394.004388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891318 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.972 local terms energy: -106.615570 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 9.887 (S_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: 40 Temperature: 0.900000 Total energy: -584.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520632 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.280 local terms energy: -160.119941 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -53.128 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: 40 Temperature: 0.950000 Total energy: -566.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181234 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.003 local terms energy: -158.849168 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -537.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299689 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.427 local terms energy: -144.511837 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -553.983458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049404 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.002 local terms energy: -154.175189 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -506.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.879813 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -138.043 Base-Backbone interact. energy: 0.212 local terms energy: -135.255535 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -497.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774261 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -133.454 Base-Backbone interact. energy: 1.216 local terms energy: -130.106115 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -39.238 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -523.651693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964650 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.770 local terms energy: -135.830020 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -481.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.859753 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -131.097 Base-Backbone interact. energy: 1.378 local terms energy: -130.238293 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -435.468418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.468418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.068384 (E_RNA) where: Base-Base interactions energy: -322.593 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.222 local terms energy: -119.253513 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 6.600 (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: 40 Temperature: 1.350000 Total energy: -365.398734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129009 (E_RNA) where: Base-Base interactions energy: -272.261 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.839 local terms energy: -104.028374 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 11.730 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -579.322565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501376 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.001 local terms energy: -167.742347 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.872 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: 41 Temperature: 0.950000 Total energy: -567.088366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498635 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.001 local terms energy: -154.693192 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.023 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: 41 Temperature: 1.000000 Total energy: -550.546743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700522 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.954 local terms energy: -150.727172 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -44.532 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -556.669510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.669510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037053 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.001 local terms energy: -152.683567 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.733 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -512.165581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639874 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.079 local terms energy: -139.420039 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.966025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.966025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.559506 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.566 local terms energy: -138.963707 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -476.481907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.432729 (E_RNA) where: Base-Base interactions energy: -348.515 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.027 local terms energy: -128.890556 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -492.200342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400398 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -130.839 Base-Backbone interact. energy: 0.641 local terms energy: -135.382433 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -481.967379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.703360 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.075 local terms energy: -129.678284 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -383.101579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.431994 (E_RNA) where: Base-Base interactions energy: -277.942 where: short stacking energy: -99.757 Base-Backbone interact. energy: -1.105 local terms energy: -116.385028 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -575.365180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534246 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.002 local terms energy: -166.245893 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.050 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -572.011546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221099 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -155.589491 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -563.897876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250805 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.005 local terms energy: -159.206381 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -534.851168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189329 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -142.882 Base-Backbone interact. energy: 0.916 local terms energy: -152.128843 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.783847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193266 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -134.774 Base-Backbone interact. energy: 2.799 local terms energy: -148.422594 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -488.530940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.088028 (E_RNA) where: Base-Base interactions energy: -344.928 where: short stacking energy: -127.712 Base-Backbone interact. energy: 0.439 local terms energy: -147.599639 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -494.470048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410332 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -130.245 Base-Backbone interact. energy: 0.777 local terms energy: -133.611968 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -482.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922839 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.082 local terms energy: -128.771949 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -502.758940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.168834 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -133.230 Base-Backbone interact. energy: 0.121 local terms energy: -131.505715 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -46.042 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: 42 Temperature: 1.350000 Total energy: -396.630968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.630968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.083293 (E_RNA) where: Base-Base interactions energy: -282.686 where: short stacking energy: -115.849 Base-Backbone interact. energy: -1.821 local terms energy: -122.577121 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -575.902711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043028 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.005 local terms energy: -163.085955 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -571.654725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022948 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.577 local terms energy: -162.164905 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.022 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.161232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336423 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.001 local terms energy: -156.680956 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.364 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: 43 Temperature: 1.050000 Total energy: -534.015252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195969 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.891 local terms energy: -142.366423 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.719 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -531.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245004 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.584 local terms energy: -148.742527 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -491.392086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928209 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -138.952 Base-Backbone interact. energy: 1.103 local terms energy: -123.629055 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -39.715 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -508.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.230148 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.077 local terms energy: -132.948802 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -505.951588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.951588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561583 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.003 local terms energy: -128.437888 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -43.817 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -475.268843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.268843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594211 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -133.868 Base-Backbone interact. energy: 0.315 local terms energy: -120.183089 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -388.240232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.814488 (E_RNA) where: Base-Base interactions energy: -286.854 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.096 local terms energy: -109.055864 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -573.637420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827414 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -163.859365 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.943 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418537 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.006 local terms energy: -157.488741 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.577 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: 44 Temperature: 1.000000 Total energy: -539.369181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.988312 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.491 local terms energy: -153.310793 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -551.203496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.203496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328006 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.985217 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -503.019841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827372 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -138.073 Base-Backbone interact. energy: 0.668 local terms energy: -138.965687 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -517.160877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.160877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371792 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.837 local terms energy: -138.480132 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -520.883201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089750 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.033 local terms energy: -129.387891 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.288 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: 44 Temperature: 1.250000 Total energy: -493.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809848 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -141.949 Base-Backbone interact. energy: 0.113 local terms energy: -124.872863 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.775 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -426.719965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.719965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.093479 (E_RNA) where: Base-Base interactions energy: -320.042 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.088 local terms energy: -108.963484 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 2.374 (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: 44 Temperature: 1.350000 Total energy: -360.382273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.382273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168093 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.675 local terms energy: -107.401310 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 12.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -567.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472577 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.041 local terms energy: -159.106100 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.777 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -552.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414208 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.455 local terms energy: -149.210683 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.526 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -560.778400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074385 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.003 local terms energy: -151.300802 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.965 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: 45 Temperature: 1.050000 Total energy: -564.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786565 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.006 local terms energy: -162.392971 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -508.300926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.300926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529693 (E_RNA) where: Base-Base interactions energy: -370.257 where: short stacking energy: -130.128 Base-Backbone interact. energy: 0.329 local terms energy: -138.601670 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.365823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.365823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.885135 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.157 local terms energy: -135.082664 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -518.428001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056362 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.272 local terms energy: -136.029693 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -485.506294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.506294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668175 (E_RNA) where: Base-Base interactions energy: -354.508 where: short stacking energy: -127.650 Base-Backbone interact. energy: -1.314 local terms energy: -130.846243 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -455.308142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.308142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834194 (E_RNA) where: Base-Base interactions energy: -337.276 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.282 local terms energy: -123.276147 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -379.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.561919 (E_RNA) where: Base-Base interactions energy: -268.737 where: short stacking energy: -102.372 Base-Backbone interact. energy: -1.446 local terms energy: -116.378842 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -574.014272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469357 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.001 local terms energy: -163.947541 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -552.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795005 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -145.828 Base-Backbone interact. energy: -1.595 local terms energy: -159.899468 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -557.992404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176448 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.246 local terms energy: -157.357934 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -548.631668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723723 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.462960 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -521.448623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674193 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -135.955 Base-Backbone interact. energy: 0.154 local terms energy: -147.808922 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -497.442778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.442778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053289 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -129.690 Base-Backbone interact. energy: 1.110 local terms energy: -137.437497 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -508.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.829288 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.313 local terms energy: -132.287914 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -490.390383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.627149 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -132.986 Base-Backbone interact. energy: 0.445 local terms energy: -143.110284 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -463.582645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.582645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171228 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.028 local terms energy: -133.198005 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.589 (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: 46 Temperature: 1.350000 Total energy: -365.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.549713 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -104.883 Base-Backbone interact. energy: -0.402 local terms energy: -105.173291 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -583.193917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329212 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.282 local terms energy: -165.397225 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -547.852992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917493 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -145.865 Base-Backbone interact. energy: -1.316 local terms energy: -153.473051 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -567.754602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055863 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.855 local terms energy: -156.782930 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.796 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -560.612214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244942 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.003 local terms energy: -153.659021 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -541.221627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667853 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.282 local terms energy: -154.214998 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -45.226 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -519.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178220 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.399 local terms energy: -141.931807 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -490.377877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433834 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -129.198 Base-Backbone interact. energy: 1.224 local terms energy: -135.852154 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.056 (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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -493.499380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.499380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609837 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.063 local terms energy: -134.990487 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 2.110 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -483.718213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.718213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504836 (E_RNA) where: Base-Base interactions energy: -345.479 where: short stacking energy: -126.079 Base-Backbone interact. energy: 2.120 local terms energy: -141.146466 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -372.519022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.519022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885038 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -98.701 Base-Backbone interact. energy: 0.479 local terms energy: -86.502815 where: bonds (distance) C4'-P energy: -8.080 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -570.306459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664616 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.046 local terms energy: -154.605907 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -543.378615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484798 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.964 local terms energy: -143.993340 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -568.639752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681427 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.262874 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -563.341416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532713 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.003 local terms energy: -157.967916 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -537.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.964978 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.297 local terms energy: -149.044151 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -522.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259618 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.011 local terms energy: -146.297542 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -44.298 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: 48 Temperature: 1.200000 Total energy: -482.424976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985981 (E_RNA) where: Base-Base interactions energy: -355.322 where: short stacking energy: -123.398 Base-Backbone interact. energy: -1.998 local terms energy: -126.666040 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -457.046431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930273 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.242 local terms energy: -129.516664 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -469.443264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.443264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533565 (E_RNA) where: Base-Base interactions energy: -344.018 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.114 local terms energy: -126.402042 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -362.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.008740 (E_RNA) where: Base-Base interactions energy: -274.761 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.067 local terms energy: -93.181270 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -571.813193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420203 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.419466 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.536 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -571.059202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658099 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.002 local terms energy: -165.478401 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.155 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -536.903644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456313 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.653 local terms energy: -149.222290 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895137 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -153.813 Base-Backbone interact. energy: 0.849 local terms energy: -156.260410 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -45.532 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -545.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560129 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.005 local terms energy: -155.340957 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -535.965514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737146 (E_RNA) where: Base-Base interactions energy: -392.196 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.063 local terms energy: -144.477770 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -46.527 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -488.038206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.038206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.875388 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.109 local terms energy: -126.821206 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.527267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.527267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551227 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -138.266 Base-Backbone interact. energy: 2.264 local terms energy: -118.420598 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -472.168942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029133 (E_RNA) where: Base-Base interactions energy: -347.107 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.211 local terms energy: -127.711121 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -404.506831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.506831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.131069 (E_RNA) where: Base-Base interactions energy: -305.802 where: short stacking energy: -99.889 Base-Backbone interact. energy: 0.196 local terms energy: -104.524574 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -570.858117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365890 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.041 local terms energy: -160.008142 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -570.711180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.157350 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.013 local terms energy: -159.724402 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -547.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971277 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.505 local terms energy: -150.932111 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -531.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682191 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.275 local terms energy: -153.745487 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -530.588682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938652 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.006 local terms energy: -141.529290 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -549.550775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941766 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.000 local terms energy: -146.129594 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -49.653 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.077479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.920471 (E_RNA) where: Base-Base interactions energy: -364.838 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.520 local terms energy: -129.562133 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.346544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.952037 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.454 local terms energy: -140.928525 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -507.840782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317263 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.156 local terms energy: -135.659103 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.455 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -400.592565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.618736 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.281 local terms energy: -110.884340 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -573.975222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462172 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.001 local terms energy: -169.562300 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.187843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439900 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.005 local terms energy: -158.636519 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -51.134 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -550.787802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276709 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -149.222 Base-Backbone interact. energy: 1.779 local terms energy: -154.004892 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -536.912077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547140 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.703 local terms energy: -137.522033 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -47.453 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -524.037012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354515 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.737 local terms energy: -144.522572 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -507.762724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.733121 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -132.896 Base-Backbone interact. energy: 2.415 local terms energy: -142.299286 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -538.622936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180663 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.001 local terms energy: -144.737631 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -46.289 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -524.996544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385848 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.001 local terms energy: -144.576713 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.952 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -457.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.246941 (E_RNA) where: Base-Base interactions energy: -342.613 where: short stacking energy: -129.826 Base-Backbone interact. energy: 5.776 local terms energy: -123.409756 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -408.874293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.874293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.071825 (E_RNA) where: Base-Base interactions energy: -294.258 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.712 local terms energy: -122.102089 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -571.555517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749425 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.001 local terms energy: -158.704265 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -559.536480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099627 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.022 local terms energy: -150.853013 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.683 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: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -543.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561972 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.660 local terms energy: -156.817419 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -547.338854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845410 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.008 local terms energy: -154.751547 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -496.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.260028 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -133.301 Base-Backbone interact. energy: 1.291 local terms energy: -137.610191 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -507.341883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430059 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.253 local terms energy: -138.889259 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -537.987051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922503 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.001 local terms energy: -153.518743 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.728 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -532.393068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912840 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.001 local terms energy: -137.125020 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.075 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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -421.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.587439 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.109 local terms energy: -116.083582 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -483.018406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832809 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.602 local terms energy: -130.118701 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -573.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465064 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.786 local terms energy: -171.634158 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -52.535 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -562.165055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340433 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.632 local terms energy: -160.127045 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.950 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -544.621751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.621751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380440 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.177 local terms energy: -147.359833 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -536.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136744 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -152.859 Base-Backbone interact. energy: 0.206 local terms energy: -137.276412 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -493.434712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.434712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227576 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.408 local terms energy: -132.023459 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -549.768132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411027 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.001 local terms energy: -153.550401 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.168494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.168494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745583 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.289 local terms energy: -140.908510 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -529.331756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752480 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.003 local terms energy: -135.534585 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -423.610028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.610028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.452410 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -118.912 Base-Backbone interact. energy: -1.174 local terms energy: -114.531489 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -464.104791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251563 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -122.030 Base-Backbone interact. energy: 0.034 local terms energy: -119.015959 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.951 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -573.407621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563217 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.700180 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.758 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -568.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631812 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.985037 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -555.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141703 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.507 local terms energy: -149.296734 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -554.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758152 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.049 local terms energy: -155.673967 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.551809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037339 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.280 local terms energy: -161.612501 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -496.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467768 (E_RNA) where: Base-Base interactions energy: -366.740 where: short stacking energy: -140.625 Base-Backbone interact. energy: 0.862 local terms energy: -131.589916 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -530.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674432 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.002 local terms energy: -142.785917 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -506.876840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520499 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.451 local terms energy: -148.473722 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -447.942636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.157755 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -124.487 Base-Backbone interact. energy: 2.288 local terms energy: -103.671616 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 2.215 (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: 54 Temperature: 1.350000 Total energy: -384.091931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.150455 (E_RNA) where: Base-Base interactions energy: -262.572 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.008 local terms energy: -131.570391 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -574.163433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336882 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.002 local terms energy: -156.895670 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -574.597183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183474 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.002 local terms energy: -163.126685 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -550.282992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.282992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548457 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.260 local terms energy: -151.013173 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -538.749232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.292921 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.302 local terms energy: -156.825521 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -551.681865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.681865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335000 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.212 local terms energy: -155.391136 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.889 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -547.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932836 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -140.177182 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -482.409469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.923316 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.726 local terms energy: -129.953630 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.655265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922014 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.001 local terms energy: -139.976697 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -41.154 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -463.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.475925 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -122.375 Base-Backbone interact. energy: 1.456 local terms energy: -125.489778 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -378.014826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.997951 (E_RNA) where: Base-Base interactions energy: -288.192 where: short stacking energy: -102.528 Base-Backbone interact. energy: 5.656 local terms energy: -109.462060 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 13.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -573.563659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254221 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.523313 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -569.021810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421734 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.007 local terms energy: -153.162199 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -545.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018030 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.010 local terms energy: -146.621085 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -533.406594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803237 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.239 local terms energy: -144.427397 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -549.127047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560296 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.002 local terms energy: -143.989138 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -49.394 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -535.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320307 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.042 local terms energy: -147.267332 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.605 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.258139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619168 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.029 local terms energy: -136.798242 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -44.453 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -475.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929567 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.047 local terms energy: -131.143670 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.823 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -419.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.468436 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.458 local terms energy: -107.526302 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -427.505054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.505054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.158423 (E_RNA) where: Base-Base interactions energy: -303.642 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.431 local terms energy: -128.085441 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -579.683747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010536 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.010 local terms energy: -163.256458 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -573.701690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937482 (E_RNA) where: Base-Base interactions energy: -412.939 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.004 local terms energy: -160.994315 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -551.004314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967787 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.040 local terms energy: -158.187381 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -555.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070210 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.004 local terms energy: -159.370319 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -537.901495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750726 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.541 local terms energy: -146.353592 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615061 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.027 local terms energy: -144.483950 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -45.246 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -525.210936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.210936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366944 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.008 local terms energy: -145.368287 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -489.001389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840082 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -134.380 Base-Backbone interact. energy: 3.523 local terms energy: -141.954167 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -384.596309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.634216 (E_RNA) where: Base-Base interactions energy: -278.108 where: short stacking energy: -104.746 Base-Backbone interact. energy: 1.294 local terms energy: -113.819632 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 6.038 (S_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: 57 Temperature: 1.350000 Total energy: -464.377461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.377461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512571 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.849 local terms energy: -114.294823 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -582.941517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107645 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.000 local terms energy: -167.790157 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -575.174518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392065 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.122 local terms energy: -159.440648 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.237 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -565.056058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412324 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.000 local terms energy: -162.647959 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -559.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324812 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.009 local terms energy: -164.583367 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.281 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -539.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307917 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.003 local terms energy: -153.593069 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -531.156514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975457 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.120 local terms energy: -147.497556 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.903 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -534.603193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510646 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.003 local terms energy: -145.146279 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -458.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226124 (E_RNA) where: Base-Base interactions energy: -347.174 where: short stacking energy: -121.385 Base-Backbone interact. energy: 1.684 local terms energy: -115.735386 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -469.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504701 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -129.510 Base-Backbone interact. energy: 1.236 local terms energy: -127.935420 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -427.902763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733001 (E_RNA) where: Base-Base interactions energy: -320.418 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.372 local terms energy: -116.942297 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 9.830 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -578.024510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139245 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.248 local terms energy: -165.885689 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.096 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: 59 Temperature: 0.950000 Total energy: -573.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203674 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.005 local terms energy: -160.869686 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -52.587 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -559.119774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569754 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.000 local terms energy: -155.043517 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -549.567000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.951959 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.809090 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506138 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.004 local terms energy: -150.635912 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.700 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -559.565220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072622 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.944553 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -520.543522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.543522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.480417 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.442 local terms energy: -134.848278 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -489.033249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654027 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.584 local terms energy: -115.986578 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.681 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -461.671782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.671782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187897 (E_RNA) where: Base-Base interactions energy: -327.244 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.811 local terms energy: -138.132827 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -417.747232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.747232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.217862 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -106.883 Base-Backbone interact. energy: -0.254 local terms energy: -125.316793 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 9.471 (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: 60 Temperature: 0.900000 Total energy: -573.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008039 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.900770 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -570.651346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150927 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.004 local terms energy: -153.237956 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -564.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724044 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.000 local terms energy: -157.326985 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.833 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -544.245937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453508 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.002 local terms energy: -150.856745 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.703 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -555.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180165 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.003 local terms energy: -148.617133 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -47.901 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.405103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.405103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.466430 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.803 local terms energy: -153.688110 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -517.673309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434486 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.297 local terms energy: -138.535034 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -42.672 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -483.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971317 (E_RNA) where: Base-Base interactions energy: -346.471 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.455 local terms energy: -139.045012 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -480.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.101460 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -130.728 Base-Backbone interact. energy: 2.085 local terms energy: -133.803721 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.989 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: 60 Temperature: 1.350000 Total energy: -418.010922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.010922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881914 (E_RNA) where: Base-Base interactions energy: -306.889 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.684 local terms energy: -118.309540 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -573.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163992 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.004 local terms energy: -161.470526 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -572.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673675 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.001 local terms energy: -159.813746 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -559.157018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502115 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.289 local terms energy: -155.898605 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.417 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.767006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027706 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.122 local terms energy: -150.375274 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.330 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -549.104733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718982 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.010 local terms energy: -155.227736 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.814 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -535.459295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.459295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970469 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -153.610 Base-Backbone interact. energy: 0.777 local terms energy: -141.691312 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -514.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101681 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -141.031 Base-Backbone interact. energy: 2.186 local terms energy: -133.983108 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -470.327654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011891 (E_RNA) where: Base-Base interactions energy: -350.283 where: short stacking energy: -133.910 Base-Backbone interact. energy: 0.736 local terms energy: -123.464916 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -474.000434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556749 (E_RNA) where: Base-Base interactions energy: -352.598 where: short stacking energy: -127.041 Base-Backbone interact. energy: 3.717 local terms energy: -125.675222 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.055 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: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -411.464201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.464201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.158182 (E_RNA) where: Base-Base interactions energy: -304.097 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.307 local terms energy: -113.753732 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -576.366175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.366175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489048 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.001 local terms energy: -174.313060 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -571.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221853 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.002 local terms energy: -167.951030 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -557.105363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391193 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.022 local terms energy: -151.767287 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -546.736621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155711 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.905912 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -543.965810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322460 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.006 local terms energy: -139.641070 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -46.233 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -523.940907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.926087 (E_RNA) where: Base-Base interactions energy: -378.774 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.040 local terms energy: -146.131927 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -511.844980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115116 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.439 local terms energy: -136.863485 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -45.175 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -473.090364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.090364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157503 (E_RNA) where: Base-Base interactions energy: -342.507 where: short stacking energy: -127.751 Base-Backbone interact. energy: 1.000 local terms energy: -134.650687 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -468.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.583958 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -118.513 Base-Backbone interact. energy: 1.022 local terms energy: -127.010607 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -434.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128869 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -117.330 Base-Backbone interact. energy: 4.314 local terms energy: -129.049339 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -579.611013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836843 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.001 local terms energy: -164.314113 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -565.521325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.521325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852985 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.577 local terms energy: -157.234446 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -561.597362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040465 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.001 local terms energy: -150.112918 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -554.977678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403098 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.581 local terms energy: -157.753766 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -553.062077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448929 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.006 local terms energy: -153.516958 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -543.838659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104426 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.001 local terms energy: -142.899381 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.899 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: 63 Temperature: 1.200000 Total energy: -518.391296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206855 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.500 local terms energy: -142.478050 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -42.134 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -479.928888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.928888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.933332 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -133.793 Base-Backbone interact. energy: 1.495 local terms energy: -129.742659 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -459.757799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.814303 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.136 local terms energy: -122.982919 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -431.236080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.314195 (E_RNA) where: Base-Base interactions energy: -325.413 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.266 local terms energy: -109.634713 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -577.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811773 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.394 local terms energy: -166.825684 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -48.536 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -574.520706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581649 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.043 local terms energy: -164.034420 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -567.470590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.470590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102130 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.003 local terms energy: -163.223047 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.051 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -560.159648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261889 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.002 local terms energy: -147.180486 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.128 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -553.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654856 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.002 local terms energy: -154.814753 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.293 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -527.725810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151989 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.240 local terms energy: -140.374015 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -523.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.032764 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.177 local terms energy: -133.101327 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -43.829 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -492.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357592 (E_RNA) where: Base-Base interactions energy: -352.411 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.222 local terms energy: -140.723679 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -438.132357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.132357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086458 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.797 local terms energy: -108.412691 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -478.573135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.573135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.932776 (E_RNA) where: Base-Base interactions energy: -353.740 where: short stacking energy: -126.115 Base-Backbone interact. energy: 1.353 local terms energy: -128.545865 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -578.891714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139965 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.042 local terms energy: -161.288010 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -572.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884569 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.075 local terms energy: -163.313544 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.320 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: 65 Temperature: 1.000000 Total energy: -576.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669186 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.000 local terms energy: -165.939535 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -562.891410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061115 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.280 local terms energy: -154.302198 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.336 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -554.399510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688066 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.001 local terms energy: -148.745352 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -48.932 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -539.557549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775067 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.016 local terms energy: -144.011744 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -527.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879786 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.952 local terms energy: -139.989511 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -480.837181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158826 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -130.578 Base-Backbone interact. energy: -2.581 local terms energy: -127.454244 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -445.206580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.957120 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.315 local terms energy: -135.939760 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 4.751 (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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -420.816023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.816023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.904380 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -114.321 Base-Backbone interact. energy: 1.106 local terms energy: -112.026890 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -579.110266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735295 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -161.563550 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -574.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529606 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.047 local terms energy: -162.990774 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -52.576 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: 66 Temperature: 1.000000 Total energy: -567.206840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458431 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.005 local terms energy: -168.474017 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.624 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: 66 Temperature: 1.050000 Total energy: -563.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405973 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.000 local terms energy: -162.469026 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.425 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: 66 Temperature: 1.100000 Total energy: -542.237648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433606 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.025 local terms energy: -147.780214 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -554.459727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709528 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.008 local terms energy: -154.205123 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.450 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -533.565288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017076 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.723 local terms energy: -137.289784 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -483.056972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.434117 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.277 local terms energy: -139.991891 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -454.380232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.380232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514831 (E_RNA) where: Base-Base interactions energy: -328.206 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.007 local terms energy: -133.301330 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 7.135 (S_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: 66 Temperature: 1.350000 Total energy: -421.720290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.720290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.557956 (E_RNA) where: Base-Base interactions energy: -306.531 where: short stacking energy: -114.477 Base-Backbone interact. energy: 0.762 local terms energy: -122.788663 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -574.708850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916355 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.002 local terms energy: -159.590345 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.482 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -575.592101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938446 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.042 local terms energy: -169.096150 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -52.267 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -560.925315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555856 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.006 local terms energy: -158.543527 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -545.439666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970894 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.005 local terms energy: -154.777724 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -45.950 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -556.365038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797462 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.000 local terms energy: -147.285993 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -538.429620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.752960 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.816540 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -521.801191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442980 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.709 local terms energy: -138.968100 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -496.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560093 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.347 local terms energy: -123.504463 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -481.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.733015 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -126.627 Base-Backbone interact. energy: -1.481 local terms energy: -135.208580 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -441.729756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.957071 (E_RNA) where: Base-Base interactions energy: -319.967 where: short stacking energy: -119.282 Base-Backbone interact. energy: 1.604 local terms energy: -125.594578 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -584.302144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953893 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.000 local terms energy: -173.558200 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.220 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -566.915652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342185 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.282 local terms energy: -157.493596 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.547 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -551.313654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907602 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -155.200547 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.495 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.081775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306985 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.015 local terms energy: -155.702683 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -548.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283696 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.002 local terms energy: -150.594211 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -547.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128057 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.041 local terms energy: -155.918698 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -513.421029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.421029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932220 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.565 local terms energy: -139.521255 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.507 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -504.952990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.635506 (E_RNA) where: Base-Base interactions energy: -363.398 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.166 local terms energy: -142.071280 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -460.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509385 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.015 local terms energy: -125.736296 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -435.037220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171561 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.285 local terms energy: -120.809924 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -576.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487143 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.005 local terms energy: -166.061962 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -571.271332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506546 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.004 local terms energy: -166.828631 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.052 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -563.666543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930792 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.294 local terms energy: -161.173307 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.244941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398738 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.002 local terms energy: -164.540095 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.865 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -557.181909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512122 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.005 local terms energy: -148.524317 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.783 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -546.046960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188544 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.435 local terms energy: -147.655547 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -530.796798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.043213 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.787 local terms energy: -133.450776 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -514.605687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066999 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.488 local terms energy: -140.949337 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -452.848899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.848899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133472 (E_RNA) where: Base-Base interactions energy: -327.663 where: short stacking energy: -125.404 Base-Backbone interact. energy: 0.648 local terms energy: -128.118041 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -445.736026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.736026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.550172 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -118.512 Base-Backbone interact. energy: 1.429 local terms energy: -115.172970 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -569.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203099 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.005 local terms energy: -160.696735 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -560.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761157 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.158 local terms energy: -161.010362 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.194 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: 70 Temperature: 1.000000 Total energy: -562.919656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460798 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.001 local terms energy: -157.888373 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.525 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.603381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912283 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -150.790607 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -49.230 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -549.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679743 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.309524 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.532 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: 70 Temperature: 1.150000 Total energy: -552.178392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951813 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -149.753709 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -526.966087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.966087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.516774 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.021 local terms energy: -151.384783 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -518.726655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419344 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.229 local terms energy: -132.424078 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -460.683640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.683640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.033710 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -124.692 Base-Backbone interact. energy: 1.455 local terms energy: -129.745235 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -417.282598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.282598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.545310 (E_RNA) where: Base-Base interactions energy: -295.020 where: short stacking energy: -111.169 Base-Backbone interact. energy: -1.265 local terms energy: -125.260343 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -573.763883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002001 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -155.476295 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.010 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: 71 Temperature: 0.950000 Total energy: -560.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.942960 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.002 local terms energy: -161.436280 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.074 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -568.773723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968559 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -151.909 Base-Backbone interact. energy: 0.274 local terms energy: -167.155171 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -559.280392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489107 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.474650 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -547.764123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002229 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.281 local terms energy: -145.678526 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -541.247748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952696 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.007 local terms energy: -155.487595 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -535.497941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685613 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.239 local terms energy: -138.200633 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -519.458296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714371 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.018 local terms energy: -137.941112 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -44.432 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -462.414287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.300793 (E_RNA) where: Base-Base interactions energy: -325.998 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.668 local terms energy: -137.634645 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -428.631718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.631718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060015 (E_RNA) where: Base-Base interactions energy: -311.897 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.554 local terms energy: -119.609447 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 3.428 (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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -576.963548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.165133 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.883741 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -575.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562493 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.000 local terms energy: -166.720753 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.195 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -569.223049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427745 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.001 local terms energy: -162.634167 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.269 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: 72 Temperature: 1.050000 Total energy: -552.673412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.041437 (E_RNA) where: Base-Base interactions energy: -397.199 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.002 local terms energy: -156.840829 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -549.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056466 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.043 local terms energy: -153.494193 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -545.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515282 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -152.292 Base-Backbone interact. energy: 0.840 local terms energy: -153.493205 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -538.585576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070347 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.247 local terms energy: -138.986359 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -526.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381584 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.018 local terms energy: -140.209525 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.606 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -467.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124267 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -126.820 Base-Backbone interact. energy: 1.398 local terms energy: -121.741348 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -451.825365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.825365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655391 (E_RNA) where: Base-Base interactions energy: -336.556 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.414 local terms energy: -116.685284 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -37.216 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -581.861316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366123 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.002 local terms energy: -163.131059 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -574.404860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371213 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.148 local terms energy: -172.432593 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.729 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -562.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267064 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.002 local terms energy: -163.795384 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -578.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492767 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.000 local terms energy: -164.126850 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -538.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762572 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.004 local terms energy: -134.420233 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -49.210 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -545.806958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.002479 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.045 local terms energy: -157.702063 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -517.865932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.865932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.492558 (E_RNA) where: Base-Base interactions energy: -374.810 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.806 local terms energy: -142.876273 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.496 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -522.536916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.536916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373710 (E_RNA) where: Base-Base interactions energy: -375.036 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.012 local terms energy: -148.325758 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -439.128835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.128835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.920267 (E_RNA) where: Base-Base interactions energy: -316.317 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.717 local terms energy: -123.886346 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -34.693 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -442.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.288384 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -122.964 Base-Backbone interact. energy: 0.101 local terms energy: -116.022707 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -580.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330460 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.003 local terms energy: -163.331973 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -565.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906789 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.785346 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -566.280572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579111 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.485659 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -553.716189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157877 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.000 local terms energy: -157.987386 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -47.506 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: 74 Temperature: 1.100000 Total energy: -551.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133638 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.002 local terms energy: -160.190824 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -543.302086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564678 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.025 local terms energy: -147.483847 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -48.479 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -544.014748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540177 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.009 local terms energy: -150.516725 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -514.847206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671748 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.329 local terms energy: -130.119098 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -44.387 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -425.765391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.765391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195678 (E_RNA) where: Base-Base interactions energy: -304.709 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.076 local terms energy: -123.410395 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -447.619084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.168015 (E_RNA) where: Base-Base interactions energy: -327.439 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.212 local terms energy: -121.517276 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -574.789049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925449 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.333139 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -572.715088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830306 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.000 local terms energy: -167.127256 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.188 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -564.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721580 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.001 local terms energy: -155.682672 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -556.267841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.267841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403432 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.002 local terms energy: -152.245469 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.340 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -549.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698585 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.001 local terms energy: -149.958820 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.580 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -550.461769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828833 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.003 local terms energy: -159.245968 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -535.724853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.724853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.219963 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.002 local terms energy: -153.828428 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -515.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405703 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.040 local terms energy: -137.234168 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -429.345647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.345647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.254674 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -110.330 Base-Backbone interact. energy: 0.251 local terms energy: -114.184528 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -436.141325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.288030 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -117.257 Base-Backbone interact. energy: 1.341 local terms energy: -109.764991 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -33.731 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -577.114363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.447371 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.000 local terms energy: -174.578626 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -51.367 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -563.063024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869275 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -156.274366 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -51.044 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -571.558267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877312 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.655753 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -53.740 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -561.604546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902302 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.002 local terms energy: -157.282186 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.429350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529853 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -149.526 Base-Backbone interact. energy: 0.074 local terms energy: -157.815199 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -534.188682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584479 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.053 local terms energy: -150.545109 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -50.014 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -525.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.094250 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.162 local terms energy: -151.442866 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -527.407049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.539019 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -146.630 Base-Backbone interact. energy: 1.183 local terms energy: -133.432835 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -46.455 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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -467.802147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017402 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -132.048 Base-Backbone interact. energy: 4.767 local terms energy: -139.780710 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.215 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -467.527148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.527148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.384672 (E_RNA) where: Base-Base interactions energy: -347.485 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.456 local terms energy: -120.443997 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.470 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -580.614977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824898 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.042 local terms energy: -161.127019 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -576.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216559 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.001 local terms energy: -170.721385 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -570.936770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127177 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.000 local terms energy: -170.771408 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.083 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -553.315914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711779 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.001 local terms energy: -151.945875 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.083 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: 77 Temperature: 1.100000 Total energy: -547.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556725 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.000 local terms energy: -152.605018 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -545.692783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091552 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.411 local terms energy: -150.703309 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.070 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -527.274174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041328 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.005 local terms energy: -140.806420 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -468.792577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860535 (E_RNA) where: Base-Base interactions energy: -340.869 where: short stacking energy: -136.706 Base-Backbone interact. energy: 5.247 local terms energy: -136.238221 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -499.355433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857509 (E_RNA) where: Base-Base interactions energy: -367.637 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.126 local terms energy: -132.094641 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.374 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -450.874599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325544 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -122.940 Base-Backbone interact. energy: 1.016 local terms energy: -115.592623 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -579.126838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849076 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.000 local terms energy: -169.093785 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.896 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: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -577.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081811 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.042 local terms energy: -165.246979 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.476 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -561.507146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820899 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.157 local terms energy: -152.158093 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.502 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -554.071938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240205 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.239 local terms energy: -150.148668 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -559.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560415 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.000 local terms energy: -155.176891 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -552.905897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587133 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.786937 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -487.051629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.051629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281382 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -137.683 Base-Backbone interact. energy: 1.376 local terms energy: -126.121485 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -38.729 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -533.124663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407544 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.007 local terms energy: -143.391557 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -506.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274109 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.081 local terms energy: -125.719656 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.488 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -446.465170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.465170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.963503 (E_RNA) where: Base-Base interactions energy: -320.870 where: short stacking energy: -111.351 Base-Backbone interact. energy: -0.078 local terms energy: -127.015521 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -577.323945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848266 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.008 local terms energy: -160.082960 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -566.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439606 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.004 local terms energy: -157.093560 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -567.228684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414395 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.123 local terms energy: -158.897101 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.100 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: 79 Temperature: 1.050000 Total energy: -560.417341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.325488 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.002 local terms energy: -159.168401 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.264 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -545.065270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710467 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.004 local terms energy: -150.901254 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -545.575468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.872192 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.019921 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -483.025504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.867596 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -128.582 Base-Backbone interact. energy: 7.344 local terms energy: -132.532909 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -524.999530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153970 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.092 local terms energy: -139.028369 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.988 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -527.233960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940121 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.122 local terms energy: -149.016540 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -48.901 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -447.392703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.392703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.240271 (E_RNA) where: Base-Base interactions energy: -325.177 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.643 local terms energy: -123.420212 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.848 (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: 80 Temperature: 0.900000 Total energy: -577.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942235 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.001 local terms energy: -168.915671 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.263 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -568.463502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.463502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973942 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.246962 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -573.382026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736133 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.124 local terms energy: -160.743957 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.303196 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.320100 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -533.234307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112707 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.299 local terms energy: -145.879393 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -546.309923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520562 (E_RNA) where: Base-Base interactions energy: -399.043 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.133 local terms energy: -147.345383 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -528.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.753203 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.590 local terms energy: -144.872308 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -44.649 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: 80 Temperature: 1.250000 Total energy: -469.778740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.778740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695225 (E_RNA) where: Base-Base interactions energy: -342.862 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.176 local terms energy: -127.657173 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -522.826090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.244635 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.042 local terms energy: -133.365118 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -47.308 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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -453.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.181731 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.193 local terms energy: -117.245052 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -34.660 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -581.784606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980088 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.167432 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -580.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394635 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.000 local terms energy: -159.902148 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.639 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: 81 Temperature: 1.000000 Total energy: -567.853038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356371 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.223931 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -565.036214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337040 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.001 local terms energy: -159.170793 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.266 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -541.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894980 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.156 local terms energy: -152.550805 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.387060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062196 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.044 local terms energy: -155.338409 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -526.261338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914645 (E_RNA) where: Base-Base interactions energy: -384.764 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.027 local terms energy: -142.123154 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -527.541565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668306 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.042 local terms energy: -152.646381 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -452.621672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.621672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948016 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.409 local terms energy: -127.159384 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -447.067373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461109 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -123.751 Base-Backbone interact. energy: 3.394 local terms energy: -122.996612 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -573.826156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921948 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.002 local terms energy: -165.572061 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -568.631899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939947 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.238 local terms energy: -161.164649 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -571.499759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946577 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.000 local terms energy: -158.186909 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -554.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243232 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.251798 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.288 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: 82 Temperature: 1.100000 Total energy: -541.082621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806932 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.004 local terms energy: -141.062609 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -534.927886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.506914 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.284855 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -46.007 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -537.727978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508335 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.050 local terms energy: -144.189237 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -532.503866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834047 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.001 local terms energy: -141.786068 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -442.520496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390518 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.159 local terms energy: -105.047167 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -451.322989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.008155 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -114.078 Base-Backbone interact. energy: 1.366 local terms energy: -129.640869 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -582.612982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007482 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.001 local terms energy: -168.809021 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -575.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967991 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.000 local terms energy: -159.930382 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.060 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -568.761514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015691 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.927591 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -557.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072960 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.005 local terms energy: -150.114639 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.424101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020562 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.122 local terms energy: -154.319722 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -545.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559434 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.002 local terms energy: -145.504577 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.417 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -538.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073581 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.003 local terms energy: -147.713908 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.102 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -427.961707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.867328 (E_RNA) where: Base-Base interactions energy: -311.521 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.111 local terms energy: -120.234527 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -510.467659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.720003 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.002 local terms energy: -128.553383 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -45.447 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -449.324045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.324045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.532609 (E_RNA) where: Base-Base interactions energy: -325.584 where: short stacking energy: -115.503 Base-Backbone interact. energy: 5.032 local terms energy: -131.980680 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -581.234392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274370 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.001 local terms energy: -165.030554 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.107 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -568.713560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221043 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.387927 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -51.499 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: 84 Temperature: 1.000000 Total energy: -573.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102744 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.002 local terms energy: -164.936800 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.355 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -553.780483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835084 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.001 local terms energy: -152.035426 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.067 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -539.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447497 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.015 local terms energy: -144.852546 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -48.859 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -550.132516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.001551 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.003 local terms energy: -160.435727 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -544.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925411 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.006 local terms energy: -143.274347 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.772 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -444.332107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.304287 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.941 local terms energy: -118.648078 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -527.109943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859661 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.213 local terms energy: -141.549573 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -414.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.997146 (E_RNA) where: Base-Base interactions energy: -294.100 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.280 local terms energy: -123.616436 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -581.205141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319786 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.002 local terms energy: -165.795677 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.562 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -575.844581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012994 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -165.356743 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -563.244673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307512 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.001 local terms energy: -153.840440 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886634 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.002 local terms energy: -155.641289 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -553.348706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462377 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -150.010 Base-Backbone interact. energy: -0.000 local terms energy: -154.137557 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.074 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.196791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.487128 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.286 local terms energy: -150.296745 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -49.896 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -547.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011800 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.003 local terms energy: -161.031075 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.905 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -527.284916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945500 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.007 local terms energy: -145.392410 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.178 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -453.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645638 (E_RNA) where: Base-Base interactions energy: -330.326 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.015 local terms energy: -125.304700 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -435.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.632510 (E_RNA) where: Base-Base interactions energy: -319.046 where: short stacking energy: -120.858 Base-Backbone interact. energy: -1.207 local terms energy: -117.379555 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -580.748317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124856 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.760538 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -567.164540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427720 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.063 local terms energy: -154.278050 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.373 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -555.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942808 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.141 local terms energy: -154.560122 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.104 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -565.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601754 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -146.720428 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -548.129280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695857 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.010 local terms energy: -150.269956 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -50.031 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -552.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876420 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.001 local terms energy: -154.375260 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -527.787994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.396856 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.003 local terms energy: -150.873154 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.578 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -550.628634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373193 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.004 local terms energy: -157.293542 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -461.304727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.304727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.664275 (E_RNA) where: Base-Base interactions energy: -345.109 where: short stacking energy: -120.880 Base-Backbone interact. energy: -1.173 local terms energy: -115.382274 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.778 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -442.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373286 (E_RNA) where: Base-Base interactions energy: -332.924 where: short stacking energy: -121.128 Base-Backbone interact. energy: 0.468 local terms energy: -114.916662 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -575.127079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447457 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.001 local terms energy: -162.822320 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.892 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -568.601267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936190 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.006 local terms energy: -159.215712 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -562.624864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818342 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.041 local terms energy: -163.187779 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -562.870929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515273 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.000 local terms energy: -157.094223 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.068 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -536.164494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.577565 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.001 local terms energy: -146.799260 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -542.392000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138600 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.042 local terms energy: -152.729467 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.799 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -532.149999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.636867 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.327 local terms energy: -143.343604 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.971 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: 87 Temperature: 1.250000 Total energy: -481.642138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.872622 (E_RNA) where: Base-Base interactions energy: -364.391 where: short stacking energy: -135.489 Base-Backbone interact. energy: 0.368 local terms energy: -117.849123 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -32.793 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -541.220814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342198 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.175 local terms energy: -150.751367 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.708 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -455.317921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.947000 (E_RNA) where: Base-Base interactions energy: -330.896 where: short stacking energy: -119.108 Base-Backbone interact. energy: 0.981 local terms energy: -128.032060 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -583.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860934 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.001 local terms energy: -171.264788 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -559.094802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232694 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -157.811 Base-Backbone interact. energy: 0.610 local terms energy: -153.665387 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.136 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: 88 Temperature: 1.000000 Total energy: -566.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504412 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.015 local terms energy: -169.615653 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -48.987 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -557.597744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451833 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.000 local terms energy: -157.463253 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.980 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -544.362501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910622 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.060 local terms energy: -149.884264 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.455 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -531.747605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.747605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136056 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.157 local terms energy: -146.583110 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -471.920128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.920128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120277 (E_RNA) where: Base-Base interactions energy: -355.261 where: short stacking energy: -132.168 Base-Backbone interact. energy: 1.980 local terms energy: -119.839801 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -523.969770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654268 (E_RNA) where: Base-Base interactions energy: -388.119 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.122 local terms energy: -136.413260 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -520.670968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623675 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.339 local terms energy: -137.271123 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -444.141097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.141097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.492068 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -125.694 Base-Backbone interact. energy: -1.163 local terms energy: -114.659876 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 4.351 (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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -573.856130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293057 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.238 local terms energy: -160.999034 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -564.691194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.691194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776121 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.008 local terms energy: -156.145123 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.380 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -566.695529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044637 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.126 local terms energy: -158.729473 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.386 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: 89 Temperature: 1.050000 Total energy: -552.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225748 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.004 local terms energy: -158.380743 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -552.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349953 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.042 local terms energy: -155.131832 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -536.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780557 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.002 local terms energy: -143.706355 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -47.537 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: 89 Temperature: 1.200000 Total energy: -479.605968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.605968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088036 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.079 local terms energy: -132.410720 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.223 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: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -522.581139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.898520 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.006 local terms energy: -143.985400 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.278 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -519.900958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478105 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.002 local terms energy: -144.348445 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.078 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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -439.948997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.704376 (E_RNA) where: Base-Base interactions energy: -308.462 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.115 local terms energy: -133.126948 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -581.367434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434185 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.238 local terms energy: -163.854299 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -566.693789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004889 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.029 local terms energy: -165.690468 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -546.374463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954620 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.009 local terms energy: -139.553779 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790994 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.280 local terms energy: -150.974816 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -551.933580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095717 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.002 local terms energy: -157.953840 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -543.453743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129243 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.042 local terms energy: -158.114171 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -525.214465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.214465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407266 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.392 local terms energy: -138.277888 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -447.863945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.082976 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.583 local terms energy: -109.989496 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -523.046563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.836752 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.625 local terms energy: -143.883102 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.319223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.319223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.717577 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.149 local terms energy: -122.190420 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -580.003052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410711 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.575 local terms energy: -160.083100 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -572.602344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204951 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.002 local terms energy: -163.290950 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -552.408617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116538 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.001 local terms energy: -161.996930 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -558.307010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394719 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.003 local terms energy: -162.972846 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.466 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -538.859574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264236 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.008 local terms energy: -149.822566 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -530.141704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.411826 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.282 local terms energy: -140.274522 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -539.189625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462653 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.041 local terms energy: -144.635862 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -540.758589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146548 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.001 local terms energy: -143.730940 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -51.605 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -461.223402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.477421 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.699 local terms energy: -120.653351 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -417.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.970525 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -112.344 Base-Backbone interact. energy: 4.630 local terms energy: -115.564301 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -590.326700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427894 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.156 local terms energy: -174.449176 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -52.570 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: 92 Temperature: 0.950000 Total energy: -566.625393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818878 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.002 local terms energy: -159.159477 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.432 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -557.484020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100264 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.012 local terms energy: -156.462341 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -550.681645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225164 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.005 local terms energy: -152.917040 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -50.688 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -549.929670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368580 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.001 local terms energy: -149.125128 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -515.875650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332794 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.589 local terms energy: -136.570408 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -544.320042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868243 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.053 local terms energy: -159.788092 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -533.297794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307455 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.004 local terms energy: -144.092602 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.180 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.979266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.543816 (E_RNA) where: Base-Base interactions energy: -334.776 where: short stacking energy: -120.042 Base-Backbone interact. energy: 0.845 local terms energy: -134.612776 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -455.806234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607215 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -128.037 Base-Backbone interact. energy: 1.571 local terms energy: -117.961193 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -579.505963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882329 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.001 local terms energy: -164.148184 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.497 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -565.933681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118654 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.042 local terms energy: -159.351844 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -564.967487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043161 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.002 local terms energy: -156.633368 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.260 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -555.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074969 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.125 local terms energy: -153.267159 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -561.400835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485333 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.648560 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -536.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088428 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.217 local terms energy: -153.458289 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -505.819302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.819302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.769133 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.757 local terms energy: -137.512310 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -473.735826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.735826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.365784 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.461 local terms energy: -129.737893 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -516.775954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519846 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.002 local terms energy: -129.813644 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -433.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.258773 (E_RNA) where: Base-Base interactions energy: -326.798 where: short stacking energy: -111.434 Base-Backbone interact. energy: 2.580 local terms energy: -110.040921 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -577.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027428 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.001 local terms energy: -162.518880 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.424 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -566.698090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953449 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.363119 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.346 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -562.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126286 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.870281 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -557.924899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172293 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.001 local terms energy: -162.487881 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.296 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: 94 Temperature: 1.100000 Total energy: -551.091579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102766 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.594 local terms energy: -152.009773 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -542.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507257 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.123 local terms energy: -143.107357 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -49.493 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -477.866244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.140237 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -126.632 Base-Backbone interact. energy: 1.231 local terms energy: -121.985179 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -504.069532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.069532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.866104 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.120 local terms energy: -139.169279 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -512.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.266676 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.001 local terms energy: -142.105904 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -471.659208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155265 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -125.359 Base-Backbone interact. energy: 0.286 local terms energy: -131.651767 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 4.496 (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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -576.731028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918603 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.254733 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.624 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -565.624992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882344 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.006 local terms energy: -160.697948 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -560.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070489 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.112982 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -559.533113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.864262 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.001 local terms energy: -159.419146 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -543.879982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.879982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963270 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.001 local terms energy: -144.154482 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -548.310568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871334 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.001 local terms energy: -149.178268 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -462.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.973122 (E_RNA) where: Base-Base interactions energy: -333.687 where: short stacking energy: -125.934 Base-Backbone interact. energy: 0.089 local terms energy: -133.374619 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -521.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098720 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.076 local terms energy: -141.212105 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -514.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395848 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.115 local terms energy: -138.492938 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.903 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -428.020234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.020234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923363 (E_RNA) where: Base-Base interactions energy: -310.728 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.647 local terms energy: -118.547936 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -576.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788330 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.005 local terms energy: -163.294650 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -567.794131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989543 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.124 local terms energy: -156.709267 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.878 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -557.574863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926633 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.001 local terms energy: -150.868420 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -559.024539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.024539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077060 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.010 local terms energy: -159.083712 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 1.053 (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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -548.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926170 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.001 local terms energy: -158.904090 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -537.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499983 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.002 local terms energy: -140.977648 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -533.138096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.393384 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.001 local terms energy: -146.106437 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.811 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -454.540057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.540057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627995 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -119.973 Base-Backbone interact. energy: 0.457 local terms energy: -128.788237 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -516.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.479462 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.001 local terms energy: -146.177691 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -47.075 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -438.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.987065 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.119 local terms energy: -110.892755 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -575.414496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673087 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.003 local terms energy: -163.417889 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.051 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -562.361869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579318 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.003 local terms energy: -160.557299 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -566.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777532 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.000 local terms energy: -154.077748 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -49.560 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -568.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894042 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.007 local terms energy: -165.084319 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.764 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -565.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153872 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.240 local terms energy: -154.896244 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -538.442116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520230 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.055 local terms energy: -151.307389 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.958 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -538.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069709 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.002 local terms energy: -143.355146 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -528.076005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701943 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.002 local terms energy: -136.760716 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -454.788178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.788178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.650921 (E_RNA) where: Base-Base interactions energy: -344.185 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.455 local terms energy: -112.010737 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -429.743982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.123676 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -108.414 Base-Backbone interact. energy: -1.595 local terms energy: -123.873355 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -577.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054422 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.228718 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -568.639299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919583 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.001 local terms energy: -161.600709 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -51.670 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: 98 Temperature: 1.000000 Total energy: -561.766592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400039 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.579 local terms energy: -160.859015 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -52.219 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.970983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166132 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.237 local terms energy: -160.209609 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -546.206734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434780 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.006 local terms energy: -153.432577 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -52.360 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: 98 Temperature: 1.150000 Total energy: -545.352177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.352177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816649 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.004 local terms energy: -153.925187 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.068 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -533.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774944 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.158 local terms energy: -147.664800 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -528.357683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312710 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.003 local terms energy: -159.521184 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -47.245 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -470.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.120227 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -127.716 Base-Backbone interact. energy: -1.700 local terms energy: -125.388044 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -424.808366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.808366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989800 (E_RNA) where: Base-Base interactions energy: -301.649 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.326 local terms energy: -128.014646 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -581.258893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665948 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.005 local terms energy: -160.274784 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -575.334517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963486 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.157 local terms energy: -169.164547 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.585 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -563.330416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412244 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.002 local terms energy: -162.132328 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -552.947733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236602 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.015 local terms energy: -150.342279 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.734933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.170089 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.089 local terms energy: -150.523284 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.384 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -559.463205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174103 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.575 local terms energy: -156.210414 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.388 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -534.734830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179229 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.002 local terms energy: -145.514328 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.725 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -517.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.973469 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.004 local terms energy: -137.585675 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.385 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -454.732046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.732046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728917 (E_RNA) where: Base-Base interactions energy: -339.985 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.073 local terms energy: -115.671669 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -440.768207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.075145 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -115.765 Base-Backbone interact. energy: 2.348 local terms energy: -119.614373 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -574.206364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108554 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.002 local terms energy: -162.066517 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -562.839589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613504 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.122 local terms energy: -159.374842 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.738 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -562.225942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775236 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.413 local terms energy: -159.050143 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -549.583245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645563 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.026 local terms energy: -154.912138 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -550.227538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835142 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.159 local terms energy: -154.699884 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.325 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: 100 Temperature: 1.150000 Total energy: -534.225489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622238 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.002 local terms energy: -130.922150 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -46.744 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -532.147034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449692 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.002 local terms energy: -147.278572 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -535.640862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.640862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091011 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.001 local terms energy: -144.294416 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.277 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -466.438520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.438520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210698 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -118.696 Base-Backbone interact. energy: 1.577 local terms energy: -122.553156 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 6.772 (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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -437.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.584253 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.219 local terms energy: -121.174135 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 4.550 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -575.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925050 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -163.571146 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -563.184464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753720 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.001 local terms energy: -152.602339 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -559.180610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432863 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.002 local terms energy: -160.381758 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -545.408303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862831 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.008 local terms energy: -155.590739 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -47.589 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -549.440035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131493 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.005 local terms energy: -153.886575 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.178653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472883 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.002 local terms energy: -150.715700 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.571 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: 101 Temperature: 1.200000 Total energy: -530.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194419 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.173 local terms energy: -136.763336 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.588 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: 101 Temperature: 1.250000 Total energy: -524.114586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.114586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676168 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.011 local terms energy: -143.017118 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -50.557 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -455.921169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.921169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507411 (E_RNA) where: Base-Base interactions energy: -338.393 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.019 local terms energy: -120.094846 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -426.187892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.187892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.292554 (E_RNA) where: Base-Base interactions energy: -300.750 where: short stacking energy: -109.890 Base-Backbone interact. energy: -1.095 local terms energy: -128.447705 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -576.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159436 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.211 local terms energy: -165.726495 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -565.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828937 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.010 local terms energy: -154.435757 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -568.071841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305013 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.157 local terms energy: -164.760154 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.877 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -544.549239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688973 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.002 local terms energy: -146.074888 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -545.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596451 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.002 local terms energy: -143.828168 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -545.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933553 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.000 local terms energy: -145.295295 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.780 (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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -546.045580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435134 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.602 local terms energy: -151.986975 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -516.145840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.679012 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.055 local terms energy: -130.514234 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.784 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -459.095184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.834111 (E_RNA) where: Base-Base interactions energy: -337.150 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.258 local terms energy: -122.426209 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -421.533774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.386126 (E_RNA) where: Base-Base interactions energy: -302.406 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.447 local terms energy: -123.532880 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -577.474864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691358 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.003 local terms energy: -165.305983 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -570.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402506 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.042 local terms energy: -160.825131 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -552.701366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796582 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.297 local terms energy: -154.121353 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -566.304654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525762 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.001 local terms energy: -157.087837 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -538.500318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867487 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.002 local terms energy: -138.908490 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -46.986 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -544.216724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594031 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.005 local terms energy: -146.086471 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -531.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105595 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.217 local terms energy: -150.839697 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -526.939825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535402 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.012 local terms energy: -136.648261 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.265 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -458.177670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.177670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.201899 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.675 local terms energy: -114.855295 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -36.307 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -451.223125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006431 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -112.193 Base-Backbone interact. energy: -1.079 local terms energy: -124.444868 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -577.043467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286788 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.000 local terms energy: -170.525203 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.129 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -573.259582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466625 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.008 local terms energy: -167.204270 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -51.360 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873777 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.001 local terms energy: -157.357540 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.160278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774477 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.004 local terms energy: -154.730861 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.654 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -563.690515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803143 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.001 local terms energy: -154.821518 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -537.110877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778232 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.001 local terms energy: -146.744851 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -541.328235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575546 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.001 local terms energy: -146.226167 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -534.066610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.313041 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.418 local terms energy: -133.974664 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.972 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -441.510711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.510711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.050719 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -108.489 Base-Backbone interact. energy: 0.573 local terms energy: -120.805375 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -479.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301264 (E_RNA) where: Base-Base interactions energy: -345.763 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.047 local terms energy: -136.490918 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -40.707 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -573.748510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272659 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.413 local terms energy: -163.217726 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -574.829549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075508 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.000 local terms energy: -164.176054 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -563.411564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927057 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.187210 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -556.408571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024819 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.000 local terms energy: -157.499591 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.709 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -561.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196038 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.905 local terms energy: -158.090137 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -542.232585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.232585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524875 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.453 local terms energy: -149.597583 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.258 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -551.761999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942850 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.005 local terms energy: -154.546525 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -515.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937249 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.046 local terms energy: -140.159918 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -50.377 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -471.355616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.247453 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -119.410 Base-Backbone interact. energy: 0.223 local terms energy: -134.728378 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -460.266779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.502139 (E_RNA) where: Base-Base interactions energy: -336.060 where: short stacking energy: -124.516 Base-Backbone interact. energy: 2.247 local terms energy: -130.688961 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -572.644090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127536 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.046 local terms energy: -156.308298 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.726 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -575.703600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762717 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.002 local terms energy: -170.150258 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -569.585508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109493 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.003 local terms energy: -168.192492 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -563.623923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000102 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.002 local terms energy: -157.445015 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -560.982142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088536 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.657031 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -538.175909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849821 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.038 local terms energy: -146.233994 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -540.777224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457729 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.008 local terms energy: -137.288147 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -534.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.789276 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.007 local terms energy: -161.522059 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -474.091213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.091213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.847735 (E_RNA) where: Base-Base interactions energy: -345.969 where: short stacking energy: -123.843 Base-Backbone interact. energy: 0.222 local terms energy: -129.100808 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -38.865 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: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -443.807988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.979274 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -116.502 Base-Backbone interact. energy: 1.062 local terms energy: -113.511736 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -580.156104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558020 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.042 local terms energy: -175.300057 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -568.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519410 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.246804 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.902 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -567.110406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.346871 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -152.490145 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -547.985175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225250 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.001 local terms energy: -141.728235 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -540.144912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425587 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.424 local terms energy: -142.827079 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -47.928 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -551.993161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516498 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.162 local terms energy: -161.246136 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -47.403 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -542.785562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563630 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.009 local terms energy: -154.423595 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.380 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -473.534117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606541 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -128.078 Base-Backbone interact. energy: -0.496 local terms energy: -131.419130 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -39.336 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -529.981278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493942 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -145.651 Base-Backbone interact. energy: 2.801 local terms energy: -147.069491 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.219 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -448.947652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667126 (E_RNA) where: Base-Base interactions energy: -339.840 where: short stacking energy: -128.667 Base-Backbone interact. energy: 0.826 local terms energy: -113.653226 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -580.870566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442625 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.001 local terms energy: -172.173299 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.448 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -579.294587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656825 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.247 local terms energy: -161.029605 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -568.433925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742795 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.003 local terms energy: -157.175502 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.575 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: 108 Temperature: 1.050000 Total energy: -563.414877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685127 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.041 local terms energy: -157.525575 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.761 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: 108 Temperature: 1.100000 Total energy: -547.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710481 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.957331 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -543.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.785889 (E_RNA) where: Base-Base interactions energy: -387.046 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.170 local terms energy: -156.569707 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -528.872956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067841 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.001 local terms energy: -143.835666 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -476.515251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999066 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -130.571 Base-Backbone interact. energy: 1.146 local terms energy: -134.100090 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -519.223922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828153 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.015 local terms energy: -141.823805 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.382 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -446.263749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.263749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.127865 (E_RNA) where: Base-Base interactions energy: -336.092 where: short stacking energy: -119.066 Base-Backbone interact. energy: 3.633 local terms energy: -117.669072 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -583.584891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838377 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.513631 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -573.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012089 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -164.125704 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.601 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -562.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594541 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.000 local terms energy: -154.694554 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -554.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011846 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -143.796679 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.621 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.643435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880329 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.521434 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -537.813553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349774 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.002 local terms energy: -145.301390 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -541.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920707 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.401 local terms energy: -141.738755 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.330 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -536.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.329039 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.004 local terms energy: -148.945614 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.654 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -476.528153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650805 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.753 local terms energy: -123.533068 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -459.113144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.113144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.370853 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -112.202 Base-Backbone interact. energy: 0.630 local terms energy: -123.437061 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -581.171697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348678 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.000 local terms energy: -163.939966 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -572.084108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331554 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.252 local terms energy: -168.029005 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.190 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: 110 Temperature: 1.000000 Total energy: -569.338317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582150 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.032 local terms energy: -155.717861 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -558.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989275 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.437323 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -541.772892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095048 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.002 local terms energy: -144.496548 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -542.633855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415153 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.001 local terms energy: -153.005013 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -534.243756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.038884 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.287 local terms energy: -148.722183 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -522.642947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490723 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.014 local terms energy: -140.317602 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -472.197108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781385 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -120.818 Base-Backbone interact. energy: 2.122 local terms energy: -116.016183 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -459.521736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.521736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.002034 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.199 local terms energy: -129.417553 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -576.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837873 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.132 local terms energy: -165.083027 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -569.225983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493418 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.002 local terms energy: -156.005432 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -559.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662167 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.000 local terms energy: -159.912187 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.397 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -559.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674397 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.042 local terms energy: -157.372273 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -47.033 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -544.613445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112369 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.005 local terms energy: -142.277769 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -48.146 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.578917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463666 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.166 local terms energy: -142.798415 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -526.572976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150758 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.002 local terms energy: -135.502266 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -487.885221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.201537 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -127.176 Base-Backbone interact. energy: 1.512 local terms energy: -123.954208 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -516.676814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.676814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836139 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.045 local terms energy: -147.808093 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.463 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -478.898077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804203 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -138.043 Base-Backbone interact. energy: 6.023 local terms energy: -118.496693 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -576.668272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392243 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.004 local terms energy: -163.160656 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.665 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -587.161332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279232 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.000 local terms energy: -167.129142 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.475 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -569.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700178 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.015 local terms energy: -160.065369 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -557.980316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666945 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.019279 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.494 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: 112 Temperature: 1.100000 Total energy: -548.323014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237460 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.106 local terms energy: -154.716772 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -548.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866526 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.250237 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.704 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -542.870139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.462438 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.003 local terms energy: -146.062026 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -484.640048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.640048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.313512 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -135.206 Base-Backbone interact. energy: 0.100 local terms energy: -127.195065 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 5.673 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -522.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849635 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.488 local terms energy: -141.324185 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.268 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -440.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357899 (E_RNA) where: Base-Base interactions energy: -320.430 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.144 local terms energy: -121.783926 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -575.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101941 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.461092 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.173 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -580.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712831 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.002 local terms energy: -164.447926 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -566.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369002 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.164 local terms energy: -165.019419 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.349 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: 113 Temperature: 1.050000 Total energy: -552.192549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388947 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.133 local terms energy: -157.475205 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.591443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950633 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.009 local terms energy: -160.556465 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.602 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: 113 Temperature: 1.150000 Total energy: -534.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004764 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -145.963 Base-Backbone interact. energy: 0.079 local terms energy: -147.224668 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -535.019065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.019065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402453 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.001 local terms energy: -153.235324 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.591 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -528.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107334 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.015 local terms energy: -137.337125 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -479.133836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.133836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.868837 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.647 local terms energy: -130.307905 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -40.399 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -444.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.055843 (E_RNA) where: Base-Base interactions energy: -331.244 where: short stacking energy: -120.668 Base-Backbone interact. energy: -1.242 local terms energy: -115.569213 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -579.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562368 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -158.589 Base-Backbone interact. energy: 0.726 local terms energy: -162.800237 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -572.762601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106730 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.001 local terms energy: -164.053528 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110445 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.618630 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -47.892 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: 114 Temperature: 1.050000 Total energy: -559.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350152 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.001 local terms energy: -163.535705 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -534.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.888884 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.122 local terms energy: -142.940654 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -528.974776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.974776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314135 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.002 local terms energy: -136.786859 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -534.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676904 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.415 local terms energy: -148.803172 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -529.980150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406248 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.003 local terms energy: -152.731760 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -491.150481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.269791 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -125.341 Base-Backbone interact. energy: 2.500 local terms energy: -132.466734 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -464.574123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.574123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771015 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.316 local terms energy: -129.920863 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -577.159785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766742 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -154.151 Base-Backbone interact. energy: 0.386 local terms energy: -162.223322 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.485 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -573.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166829 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.002 local terms energy: -165.456382 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -564.362166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658175 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.004 local terms energy: -162.957339 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.833 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: 115 Temperature: 1.050000 Total energy: -554.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741811 (E_RNA) where: Base-Base interactions energy: -403.854 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.886805 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.479 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -563.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647297 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.317276 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -553.918385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.066731 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.004 local terms energy: -162.694398 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.733 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -533.028427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.444322 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.367 local terms energy: -145.495154 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.117 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -539.736403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198307 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.002 local terms energy: -142.602639 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -477.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814202 (E_RNA) where: Base-Base interactions energy: -347.018 where: short stacking energy: -139.234 Base-Backbone interact. energy: 2.116 local terms energy: -133.911341 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -450.677987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.677987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.796971 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -127.810 Base-Backbone interact. energy: 3.127 local terms energy: -120.709508 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -571.206921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922949 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.043 local terms energy: -168.341040 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.502 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -569.642695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952931 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.001 local terms energy: -162.215727 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -558.619410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813153 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.417 local terms energy: -165.632184 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -558.335186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660920 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.000 local terms energy: -158.406937 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.869 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -553.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810968 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.290 local terms energy: -150.840983 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.934 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -546.432237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636241 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.001 local terms energy: -157.405702 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.649 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -527.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149791 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.575 local terms energy: -139.975214 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -527.928900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309909 (E_RNA) where: Base-Base interactions energy: -391.441 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.134 local terms energy: -136.735395 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.875 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -496.080673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.621329 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.536 local terms energy: -132.542386 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.419 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -466.900870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.500144 (E_RNA) where: Base-Base interactions energy: -332.046 where: short stacking energy: -128.327 Base-Backbone interact. energy: 0.972 local terms energy: -138.426976 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.824 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -574.419258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532331 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -157.417 Base-Backbone interact. energy: 0.501 local terms energy: -165.646935 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.924 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: 117 Temperature: 0.950000 Total energy: -568.839993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090998 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.001 local terms energy: -160.272276 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.251 (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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -562.168990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329539 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.352899 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -563.805585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875317 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.045 local terms energy: -167.259596 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.534 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -546.252240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543747 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.239 local terms energy: -150.627774 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.138 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -541.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.911391 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.001 local terms energy: -149.003164 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -47.418 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -537.415335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.415335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983921 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.001 local terms energy: -154.417471 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -533.167770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910846 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.001 local terms energy: -137.298802 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -478.920714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.920714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361672 (E_RNA) where: Base-Base interactions energy: -349.837 where: short stacking energy: -133.048 Base-Backbone interact. energy: -1.201 local terms energy: -129.323671 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -445.002668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.017911 (E_RNA) where: Base-Base interactions energy: -316.310 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.186 local terms energy: -130.522509 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -579.556276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759233 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.000 local terms energy: -169.806602 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -574.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869577 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.623 local terms energy: -165.732419 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.619 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -566.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555313 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.002 local terms energy: -158.031507 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -552.430830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088152 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.290845 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.937841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606572 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.001 local terms energy: -156.151964 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -547.505507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.646035 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.044 local terms energy: -151.985127 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.740 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -523.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208760 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.002 local terms energy: -137.157739 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -540.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816918 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.003 local terms energy: -150.242253 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -455.896518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.896518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524485 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.590 local terms energy: -124.962979 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -476.676860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.676860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941412 (E_RNA) where: Base-Base interactions energy: -347.789 where: short stacking energy: -134.216 Base-Backbone interact. energy: 5.371 local terms energy: -136.523917 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -581.221790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.427538 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.892900 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -573.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714987 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.000 local terms energy: -171.127739 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -569.910757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057624 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.165 local terms energy: -163.353767 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.991 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -555.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555301 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.002 local terms energy: -157.536323 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -563.467693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737391 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.000 local terms energy: -157.130481 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -545.155386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681582 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.240 local terms energy: -151.139969 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -536.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562104 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.001 local terms energy: -150.513460 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -471.702510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.465755 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -132.538 Base-Backbone interact. energy: 4.657 local terms energy: -132.656988 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -483.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.432897 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.003 local terms energy: -129.508667 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -444.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.184710 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -123.954 Base-Backbone interact. energy: 9.246 local terms energy: -119.217952 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 4.431 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -579.573755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734403 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.004 local terms energy: -166.161291 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -570.953259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218688 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.935841 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.539 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -572.404239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798179 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -155.899007 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -563.060355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326606 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.001 local terms energy: -163.589574 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -547.590840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711695 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.000 local terms energy: -154.265650 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.063 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -548.631942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130117 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.123 local terms energy: -143.067584 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -535.898290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969877 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.280 local terms energy: -142.564356 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.319 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -470.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.170601 (E_RNA) where: Base-Base interactions energy: -338.600 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.474 local terms energy: -134.043820 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -534.221899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.795879 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.001 local terms energy: -136.777286 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -473.032722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.311540 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -121.242 Base-Backbone interact. energy: 5.608 local terms energy: -128.266568 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -40.465 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -578.102490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037524 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.046 local terms energy: -167.764035 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.616 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -571.996019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327347 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.002 local terms energy: -161.322242 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -564.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480806 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.000 local terms energy: -155.648243 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -560.673230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002779 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.245 local terms energy: -162.501692 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.308 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -540.565616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277707 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -148.017 Base-Backbone interact. energy: 2.317 local terms energy: -152.783027 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -545.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897351 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.004 local terms energy: -153.967214 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -545.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.462766 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.003 local terms energy: -139.894486 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.656 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -533.785942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771881 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.046972 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -459.229823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.923640 (E_RNA) where: Base-Base interactions energy: -337.704 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.045 local terms energy: -125.178803 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -469.133110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.133110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.051736 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -130.095 Base-Backbone interact. energy: 0.784 local terms energy: -123.783735 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -575.275831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542040 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.001 local terms energy: -166.096637 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.876 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -571.975407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595576 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.000 local terms energy: -167.995424 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.741 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -573.131810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600855 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.000 local terms energy: -155.487284 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -568.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221898 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.014 local terms energy: -157.625344 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -541.804090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.804090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385303 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.240 local terms energy: -148.511343 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -553.803998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005449 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.042 local terms energy: -153.304742 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.366 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -549.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916537 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.001 local terms energy: -143.518961 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.506 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -532.875109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.875109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550057 (E_RNA) where: Base-Base interactions energy: -401.031 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.003 local terms energy: -132.516463 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -469.113776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.113776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.338447 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -125.685 Base-Backbone interact. energy: 4.682 local terms energy: -131.087907 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -465.401323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.595936 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.110 local terms energy: -128.290056 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -577.575742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754724 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.004 local terms energy: -159.991677 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.626640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901307 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.002 local terms energy: -151.887718 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -565.042472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465661 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.000 local terms energy: -163.464354 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -48.073 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -556.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052917 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.294201 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -536.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891000 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.296 local terms energy: -155.456911 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -540.400288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125417 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.274 local terms energy: -146.749064 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -536.210236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911538 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.008 local terms energy: -137.369930 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.438 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -484.271841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.271841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170291 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.033 local terms energy: -135.438722 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -39.148 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -523.005002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.724222 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.001 local terms energy: -143.260490 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.826 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -462.689570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.816755 (E_RNA) where: Base-Base interactions energy: -346.514 where: short stacking energy: -127.246 Base-Backbone interact. energy: 2.539 local terms energy: -119.842348 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -578.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893399 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.200 local terms energy: -162.322699 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -570.679327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056223 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.587 local terms energy: -165.151986 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -571.470315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793408 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.001 local terms energy: -163.654940 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -559.105621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749466 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.001 local terms energy: -151.952936 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.909 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -551.713580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097895 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.002 local terms energy: -154.762866 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -545.913983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322643 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -147.409 Base-Backbone interact. energy: 1.559 local terms energy: -157.192778 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.383 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: 124 Temperature: 1.200000 Total energy: -532.594113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312996 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.002 local terms energy: -142.004035 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.757 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -468.719313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.719313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011723 (E_RNA) where: Base-Base interactions energy: -343.096 where: short stacking energy: -126.465 Base-Backbone interact. energy: 0.329 local terms energy: -127.244972 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -527.926907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.926907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613237 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.014 local terms energy: -142.952277 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -448.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230206 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.025 local terms energy: -133.533506 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -578.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382578 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.001 local terms energy: -165.488924 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -574.261717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501249 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.001 local terms energy: -164.876025 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -565.757849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338974 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.001 local terms energy: -157.145315 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -555.739016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032319 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.003 local terms energy: -150.463894 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -50.170 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -540.609796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936705 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.008 local terms energy: -155.724805 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -545.888346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735345 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.123 local terms energy: -155.480668 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -539.373595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501398 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.613 local terms energy: -153.518187 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.984 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: 125 Temperature: 1.250000 Total energy: -530.615631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018812 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.014 local terms energy: -135.382677 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.328 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -481.369609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707201 (E_RNA) where: Base-Base interactions energy: -353.127 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.298 local terms energy: -128.282398 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.365 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -454.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643081 (E_RNA) where: Base-Base interactions energy: -332.636 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.416 local terms energy: -122.591015 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -578.215377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391082 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.920248 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -50.330 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -572.920481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064471 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.104376 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -50.325 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: 126 Temperature: 1.000000 Total energy: -565.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263792 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.289 local terms energy: -150.783119 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.234 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -561.680043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156237 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.001 local terms energy: -153.511485 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.581 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.325428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593563 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.000 local terms energy: -150.183244 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.699 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -533.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843059 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.001 local terms energy: -153.325564 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -530.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919355 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.002 local terms energy: -132.905743 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -531.039443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578307 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.280 local terms energy: -144.757771 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -467.494139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.880249 (E_RNA) where: Base-Base interactions energy: -345.712 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.936 local terms energy: -125.231926 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -485.383681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079772 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -122.474 Base-Backbone interact. energy: -2.146 local terms energy: -130.423241 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -578.746879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886961 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.001 local terms energy: -163.886950 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -567.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857321 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.050 local terms energy: -160.876483 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -564.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695151 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.581 local terms energy: -159.351796 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -554.463444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845822 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.122 local terms energy: -160.364063 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.374 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -541.704612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.704612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237457 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.279 local terms energy: -150.862356 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -529.246422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768282 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.011 local terms energy: -138.950873 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -516.518066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.518066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779085 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.003 local terms energy: -126.745684 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.783 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -532.249136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918915 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.002 local terms energy: -138.090036 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -475.553870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.459777 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -123.276 Base-Backbone interact. energy: 2.127 local terms energy: -133.501788 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -457.577785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524432 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -120.296 Base-Backbone interact. energy: 0.597 local terms energy: -118.854320 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -579.104535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177820 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.000 local terms energy: -166.561970 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -570.893197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512658 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.542449 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.227517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407017 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.241 local terms energy: -158.783874 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -558.161801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687723 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.002 local terms energy: -160.782392 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -543.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681169 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.001 local terms energy: -154.342329 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -545.510586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812102 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.082 local terms energy: -148.438761 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.826 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.149054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775077 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.158 local terms energy: -148.910351 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -42.742 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -526.574764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810088 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.001 local terms energy: -149.904612 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -467.848362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.848362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.583814 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.845 local terms energy: -130.421614 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -40.245 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -457.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.127536 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -127.232 Base-Backbone interact. energy: 3.119 local terms energy: -128.923437 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -585.606994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929202 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.005 local terms energy: -167.785399 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -569.860902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177424 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.009 local terms energy: -166.198893 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.962 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -557.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375306 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.000 local terms energy: -161.908463 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -550.216985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772627 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.004 local terms energy: -147.844824 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -51.167 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -550.176881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444090 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.000 local terms energy: -151.470968 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -552.279136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594167 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.010 local terms energy: -149.971779 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.263 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -526.810077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.810077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370496 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.671 local terms energy: -143.317046 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -523.910640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.030335 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.004 local terms energy: -141.825193 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -46.855 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -478.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119390 (E_RNA) where: Base-Base interactions energy: -353.910 where: short stacking energy: -130.797 Base-Backbone interact. energy: 0.623 local terms energy: -126.832833 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -477.920374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.058837 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.438 local terms energy: -133.459544 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -580.615757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792749 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.351648 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -564.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512382 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.239 local terms energy: -163.143512 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.540 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: 130 Temperature: 1.000000 Total energy: -567.617706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173907 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.000 local terms energy: -163.883899 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.990 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -553.159921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275230 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.005 local terms energy: -150.823076 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.403 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -552.318889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771668 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.001 local terms energy: -149.379574 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -539.604094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992210 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.043 local terms energy: -148.176278 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -547.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769738 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.002 local terms energy: -151.166913 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.404 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -522.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487629 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.005 local terms energy: -136.237888 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.892 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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -462.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275706 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -125.745 Base-Backbone interact. energy: 0.154 local terms energy: -122.008324 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -455.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322644 (E_RNA) where: Base-Base interactions energy: -340.946 where: short stacking energy: -123.302 Base-Backbone interact. energy: 1.424 local terms energy: -118.800808 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -580.141120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242080 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.160 local terms energy: -164.219449 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.709 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -570.687783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186646 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.593 local terms energy: -169.643321 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.039 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -570.789960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353641 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.472 local terms energy: -157.707357 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -558.689137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114886 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.584 local terms energy: -163.019762 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -546.881687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039316 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.010 local terms energy: -145.181382 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.915 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -547.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688419 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.232 local terms energy: -150.434452 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -534.036996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293504 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.002 local terms energy: -145.808857 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.074 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -524.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.088624 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.100 local terms energy: -142.647337 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -461.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.691323 (E_RNA) where: Base-Base interactions energy: -344.461 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.343 local terms energy: -118.585349 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -466.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.756894 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.781 local terms energy: -119.690063 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -583.890036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139281 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -172.038822 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -53.290 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -565.373805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520837 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.290 local terms energy: -158.934019 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -560.278168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622662 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.001 local terms energy: -153.718236 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -559.768802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243702 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.669213 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -554.928976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648798 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.279 local terms energy: -164.411250 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -51.545 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -539.037901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529490 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.000 local terms energy: -158.397419 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -546.913983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149431 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.024 local terms energy: -156.133539 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.522 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -527.106302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.334710 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.002 local terms energy: -137.859284 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -49.794 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.326655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.326655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.114943 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.726 local terms energy: -129.850854 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -448.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845726 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.615 local terms energy: -126.164393 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -586.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.358475 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.000 local terms energy: -176.496932 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -52.163 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -575.617855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042659 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.002 local terms energy: -155.711528 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -559.387043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498861 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.001 local terms energy: -150.118483 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -549.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411954 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.001 local terms energy: -147.794848 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -550.361926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666457 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.013 local terms energy: -152.410716 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.604 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: 133 Temperature: 1.150000 Total energy: -539.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280644 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.001 local terms energy: -132.627639 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -541.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369633 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.281 local terms energy: -150.747502 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -537.277408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999230 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -143.544 Base-Backbone interact. energy: -0.008 local terms energy: -153.610319 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -51.125 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -468.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515294 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -126.114 Base-Backbone interact. energy: 0.613 local terms energy: -121.620666 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -450.350532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.350532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.327965 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -124.258 Base-Backbone interact. energy: 2.219 local terms energy: -121.958848 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -581.961660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082944 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.001 local terms energy: -168.939248 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -53.189 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.409187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936614 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.824447 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.563 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -558.258764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484622 (E_RNA) where: Base-Base interactions energy: -403.850 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.158 local terms energy: -154.477320 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.314 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: 134 Temperature: 1.050000 Total energy: -556.069207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359193 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.000 local terms energy: -159.496291 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -546.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260469 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.414 local terms energy: -148.425455 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.285 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -540.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.234867 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -138.098709 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.016 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -548.936477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225071 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.002 local terms energy: -150.765936 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -51.300 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -531.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255950 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.000 local terms energy: -153.645910 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.656 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -482.786729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.786729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.870116 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -125.691 Base-Backbone interact. energy: 0.166 local terms energy: -142.712529 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -454.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861727 (E_RNA) where: Base-Base interactions energy: -349.025 where: short stacking energy: -128.284 Base-Backbone interact. energy: 3.671 local terms energy: -111.507859 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -585.299726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504917 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.156 local terms energy: -174.198159 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -575.283612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.283612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396828 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.933350 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.140 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -558.158186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770540 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.638195 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.916 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -550.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391461 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.001 local terms energy: -159.316758 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -45.721 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -547.675329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067611 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.005 local terms energy: -149.632418 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -548.968368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949259 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.588 local terms energy: -158.158462 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -536.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862197 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.618 local terms energy: -141.707769 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -529.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492632 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.214 local terms energy: -152.608908 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -465.519714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.519714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529101 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.561 local terms energy: -130.326393 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -436.258684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.258684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938869 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -125.252 Base-Backbone interact. energy: 2.913 local terms energy: -111.848737 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 3.680 (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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -577.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714696 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.003 local terms energy: -154.673777 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -580.073657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262038 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.000 local terms energy: -164.332748 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -553.173530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549481 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.020 local terms energy: -145.506908 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -561.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238310 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.196186 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.580 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -545.726813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018270 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.000 local terms energy: -151.770681 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.288 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -542.174378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943083 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.333 local terms energy: -150.953386 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -536.962530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313078 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.143 local terms energy: -154.293664 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -531.505566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633920 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.122 local terms energy: -151.259205 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.907 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -479.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.898887 (E_RNA) where: Base-Base interactions energy: -351.221 where: short stacking energy: -125.146 Base-Backbone interact. energy: -1.304 local terms energy: -129.393749 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.975 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -437.360620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.360620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.314333 (E_RNA) where: Base-Base interactions energy: -326.650 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.366 local terms energy: -111.298079 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -575.061382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335244 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.010 local terms energy: -159.958684 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.945 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -564.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575378 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.000 local terms energy: -155.545987 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -567.319696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651921 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.279 local terms energy: -162.949331 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -561.991686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062937 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.256358 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -557.396152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874158 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.003 local terms energy: -160.238537 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -52.297 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -544.104767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427820 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.005 local terms energy: -153.066376 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -539.701545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240077 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.041 local terms energy: -145.379702 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -512.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737723 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.042 local terms energy: -134.515388 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -46.709 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -461.132802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.090746 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -122.232 Base-Backbone interact. energy: 2.584 local terms energy: -121.279109 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -446.483153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057872 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -119.395 Base-Backbone interact. energy: -0.386 local terms energy: -131.315090 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -579.282356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465089 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.001 local terms energy: -167.566785 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -52.229 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -568.890144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956561 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.257 local terms energy: -163.068876 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -568.518700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013627 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.184362 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -552.238963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.238963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198774 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.016 local terms energy: -160.458156 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -552.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923831 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.005 local terms energy: -158.971441 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -551.695500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305437 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.000 local terms energy: -149.664090 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -523.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147163 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.007 local terms energy: -143.023987 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -521.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977351 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.051 local terms energy: -142.030316 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -466.874001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880016 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -128.576 Base-Backbone interact. energy: 0.738 local terms energy: -119.339188 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -431.240502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.240502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.215568 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -129.364 Base-Backbone interact. energy: 1.834 local terms energy: -102.817639 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -580.372191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476280 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.000 local terms energy: -163.451480 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -560.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950475 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.002 local terms energy: -148.589259 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.428372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721019 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.000 local terms energy: -160.150710 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -554.284871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664533 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.002 local terms energy: -161.323320 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -550.838196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.641705 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.002 local terms energy: -150.901189 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -537.877928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.618886 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.001 local terms energy: -145.600532 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -50.906 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -529.494018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052680 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.081 local terms energy: -145.814727 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -46.457 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -534.355488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591410 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.043 local terms energy: -152.571773 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -454.810202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.810202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603875 (E_RNA) where: Base-Base interactions energy: -340.401 where: short stacking energy: -120.336 Base-Backbone interact. energy: 1.856 local terms energy: -119.239442 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -453.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.400057 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.144 local terms energy: -131.469908 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -574.454425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708749 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.010 local terms energy: -158.564361 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.993 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: 140 Temperature: 0.950000 Total energy: -561.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992302 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.031234 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -560.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550094 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.002 local terms energy: -153.554124 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -553.694402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270261 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.001 local terms energy: -151.412557 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -543.034657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671218 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.014 local terms energy: -143.864629 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -546.892939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.892939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.354217 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.004 local terms energy: -155.127171 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -546.633201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209952 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.587 local terms energy: -161.100493 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -534.672505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.261696 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.000 local terms energy: -152.227417 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.861 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -464.928785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.906094 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -126.900 Base-Backbone interact. energy: 1.429 local terms energy: -128.382508 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -443.593961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.593961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506379 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.532 local terms energy: -102.606312 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -580.367120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983618 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.240 local terms energy: -168.622134 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.478 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -569.360755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761296 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.042 local terms energy: -166.195064 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -558.145846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538664 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.045 local terms energy: -147.839975 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -558.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440223 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.002 local terms energy: -148.225769 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -48.908 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -551.913284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112912 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.001 local terms energy: -148.313247 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -558.898449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208948 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.001 local terms energy: -149.579552 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -532.265284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579733 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.017 local terms energy: -143.553168 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.537 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -535.165843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124187 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.001 local terms energy: -151.365096 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -470.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.361993 (E_RNA) where: Base-Base interactions energy: -339.375 where: short stacking energy: -128.708 Base-Backbone interact. energy: 0.231 local terms energy: -133.218026 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.613 (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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -445.215313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.215313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720464 (E_RNA) where: Base-Base interactions energy: -330.051 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.552 local terms energy: -119.221582 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -573.071027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161373 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.290 local terms energy: -162.618134 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.131 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -576.267145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470879 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.010 local terms energy: -166.029324 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -560.379719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643415 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.001 local terms energy: -151.804261 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -552.985827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.985827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673400 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.240 local terms energy: -145.795101 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.688 (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: 142 Temperature: 1.100000 Total energy: -547.722487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.722487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328444 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.508716 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.413 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -552.670790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025311 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.000 local terms energy: -159.207253 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -542.164119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715616 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -152.716 Base-Backbone interact. energy: 2.282 local terms energy: -152.219834 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -510.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070772 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.008 local terms energy: -141.149385 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -46.979 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -468.165770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.165770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112014 (E_RNA) where: Base-Base interactions energy: -348.926 where: short stacking energy: -121.340 Base-Backbone interact. energy: 4.682 local terms energy: -125.868436 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -456.151081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.151081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.932460 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.266 local terms energy: -122.162610 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 3.781 (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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -570.372517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598679 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.016 local terms energy: -164.268227 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -581.961486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242183 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.001 local terms energy: -165.598458 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -556.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733379 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.010 local terms energy: -151.829788 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.975 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324062 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.759353 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.814130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215951 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.003 local terms energy: -153.222574 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -553.724806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160020 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.003 local terms energy: -156.593777 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -523.161036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.429027 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.002 local terms energy: -125.400833 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -46.323 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -530.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569457 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.003 local terms energy: -145.337483 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -49.432 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -448.147433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.147433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.742434 (E_RNA) where: Base-Base interactions energy: -320.526 where: short stacking energy: -121.659 Base-Backbone interact. energy: -1.062 local terms energy: -133.154275 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 6.595 (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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -461.130109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.130109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052684 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -126.454 Base-Backbone interact. energy: 1.125 local terms energy: -120.013670 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -32.815 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -579.086217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309888 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.042 local terms energy: -164.697441 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -569.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154359 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.548947 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.752 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271131 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.042 local terms energy: -161.901632 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -550.966293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562299 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.114659 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -550.578106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281206 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.020 local terms energy: -154.642339 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -543.133822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.133822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895099 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.003 local terms energy: -142.456097 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.114 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -541.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835158 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.041 local terms energy: -149.141346 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -522.938258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.938258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371591 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.006 local terms energy: -141.962392 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -45.638 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -459.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.515648 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -122.978 Base-Backbone interact. energy: 0.045 local terms energy: -130.307458 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -458.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.416470 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.479 local terms energy: -130.061817 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -579.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215818 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.001 local terms energy: -167.354472 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -576.462228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763982 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.000 local terms energy: -172.277308 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -564.564508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872773 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.122 local terms energy: -157.719311 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.789 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -559.627281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.627281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731428 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.002 local terms energy: -160.952079 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -550.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892985 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.726756 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.236 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -545.946678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452198 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.004 local terms energy: -153.283887 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -535.666307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192249 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.157 local terms energy: -138.374264 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -46.877 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -526.131543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.131543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.281775 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.001 local terms energy: -146.892325 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.150 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -443.156340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.625865 (E_RNA) where: Base-Base interactions energy: -340.250 where: short stacking energy: -117.270 Base-Backbone interact. energy: 2.746 local terms energy: -107.122391 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -441.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.538203 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -123.962 Base-Backbone interact. energy: 0.006 local terms energy: -120.300777 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -583.128380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440993 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.002 local terms energy: -170.551313 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -568.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253850 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.165 local terms energy: -161.994492 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -51.129 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -561.025744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242170 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.007 local terms energy: -157.224618 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.271 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: 146 Temperature: 1.050000 Total energy: -556.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222478 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.011 local terms energy: -147.251368 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -556.546636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782971 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.001 local terms energy: -148.770862 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -52.194 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -533.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208840 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.001 local terms energy: -145.051900 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -538.838432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131619 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.005 local terms energy: -145.361343 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -519.242880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.242880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458599 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.013 local terms energy: -135.336012 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -466.548955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.205626 (E_RNA) where: Base-Base interactions energy: -337.916 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.559 local terms energy: -130.730961 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -438.896582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.896582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.005706 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -128.390 Base-Backbone interact. energy: 2.797 local terms energy: -113.840050 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 5.109 (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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -576.912967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013172 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.267034 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -565.495407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.021783 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.002 local terms energy: -163.679217 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -563.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986476 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.000 local terms energy: -158.663961 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -554.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490647 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.041 local terms energy: -158.033436 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.887 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -542.046859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240117 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.317 local terms energy: -139.027794 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -537.506725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095482 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.000 local terms energy: -157.283210 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.985153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091955 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -139.272211 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -531.014790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.210205 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.575 local terms energy: -136.385302 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -46.742 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -454.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698355 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -131.355 Base-Backbone interact. energy: 2.320 local terms energy: -124.577194 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.908 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -413.040920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.414295 (E_RNA) where: Base-Base interactions energy: -311.032 where: short stacking energy: -110.342 Base-Backbone interact. energy: 0.077 local terms energy: -107.459137 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 5.373 (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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -578.780338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118542 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.042 local terms energy: -166.505393 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -576.389481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776746 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.023 local terms energy: -166.755444 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -573.710510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983258 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.002 local terms energy: -171.395030 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -562.091314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339212 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.213 local terms energy: -160.850294 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -557.387021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041260 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.001 local terms energy: -151.450753 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -551.335048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787031 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.725774 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -528.923335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291934 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.002 local terms energy: -137.920269 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -542.779899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509715 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.000 local terms energy: -139.951159 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -461.454144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.454144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.098916 (E_RNA) where: Base-Base interactions energy: -342.441 where: short stacking energy: -121.554 Base-Backbone interact. energy: 1.819 local terms energy: -122.477064 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -439.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673416 (E_RNA) where: Base-Base interactions energy: -323.851 where: short stacking energy: -111.800 Base-Backbone interact. energy: -1.109 local terms energy: -118.581994 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -575.756771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841549 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.001 local terms energy: -166.663700 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.844 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -574.097148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342704 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.041 local terms energy: -162.791124 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -567.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727270 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.003 local terms energy: -166.045843 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -555.135220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290852 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.004 local terms energy: -154.194270 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -551.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455443 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.002 local terms energy: -153.726596 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -539.386880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692600 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.000 local terms energy: -143.083219 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.265 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -533.302129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.629554 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.001 local terms energy: -139.829209 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.865 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -539.742247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224159 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.157 local terms energy: -149.417881 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -442.548366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.548366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919600 (E_RNA) where: Base-Base interactions energy: -323.642 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.253 local terms energy: -124.023753 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -415.199695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.199695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.897340 (E_RNA) where: Base-Base interactions energy: -315.286 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.771 local terms energy: -103.840582 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -581.057415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.057415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201304 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.006 local terms energy: -165.072996 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -572.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647423 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.000 local terms energy: -163.055654 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -563.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263654 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.001 local terms energy: -164.621590 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.835 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -555.910185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204615 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.036 local terms energy: -152.247520 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -50.234 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -553.312034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728459 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.241 local terms energy: -149.872167 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.431 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710354 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.124 local terms energy: -153.566602 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.806 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -541.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014994 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.000 local terms energy: -145.328359 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -521.844555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763464 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.002 local terms energy: -137.195280 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -456.235496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.235496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.783196 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.879 local terms energy: -135.467352 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -454.192417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.192417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.266135 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -119.558 Base-Backbone interact. energy: 0.469 local terms energy: -126.501633 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -587.275308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709188 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.122 local terms energy: -176.201837 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -576.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009686 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.000 local terms energy: -159.322455 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.599 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: 151 Temperature: 1.000000 Total energy: -559.165738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345429 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.000 local terms energy: -158.580373 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -548.030160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.769159 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.311 local terms energy: -161.314512 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -561.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046371 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.415 local terms energy: -153.607910 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -548.436122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646555 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.002 local terms energy: -145.651329 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -542.244148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709331 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.001 local terms energy: -149.639465 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -469.570174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.570174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590687 (E_RNA) where: Base-Base interactions energy: -350.368 where: short stacking energy: -122.242 Base-Backbone interact. energy: -1.577 local terms energy: -118.645983 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -526.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695574 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.001 local terms energy: -134.343533 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -446.846717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.846717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.450936 (E_RNA) where: Base-Base interactions energy: -329.783 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.055 local terms energy: -118.612986 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -575.693140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171464 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.000 local terms energy: -173.618234 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.240111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438951 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.001 local terms energy: -160.208193 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.710050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933961 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.122 local terms energy: -157.214605 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.344 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.448183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977233 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.007 local terms energy: -135.043075 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -555.480062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122062 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.539625 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -542.633228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010396 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.184 local terms energy: -142.671355 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -527.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.689384 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.003 local terms energy: -138.151129 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -475.098825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980139 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.314 local terms energy: -138.373957 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -531.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773179 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.730 local terms energy: -143.917402 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -48.053 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -448.054984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.054984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.161327 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -122.137 Base-Backbone interact. energy: 1.175 local terms energy: -122.568064 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 2.106 (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: 153 Temperature: 0.900000 Total energy: -577.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425399 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.338056 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -566.486953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767620 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.002 local terms energy: -157.108813 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -559.520655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895862 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.291691 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -562.108013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823768 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.407209 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -552.607573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087487 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.077 local terms energy: -152.082872 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -543.335203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071002 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -146.166238 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.736 (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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -536.520442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882013 (E_RNA) where: Base-Base interactions energy: -385.435 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.445298 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -49.035 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -525.145017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.145017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735348 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.165 local terms energy: -142.032182 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -469.495621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.195955 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -126.178 Base-Backbone interact. energy: 0.453 local terms energy: -122.899129 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -440.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.305877 (E_RNA) where: Base-Base interactions energy: -332.264 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.995 local terms energy: -111.046769 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -580.326374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491238 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.001 local terms energy: -166.859059 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.583 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: 154 Temperature: 0.950000 Total energy: -569.699777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.699777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035246 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.732532 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -558.077553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351022 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.013 local terms energy: -152.463263 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -568.890925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629717 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.000 local terms energy: -170.534059 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -548.304146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.304146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585228 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.328627 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -528.102104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705532 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.003 local terms energy: -135.115339 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -552.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784023 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.002 local terms energy: -149.446026 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.577 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -529.195062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415149 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.001 local terms energy: -145.385166 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -463.279785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.130102 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.793 local terms energy: -118.510614 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -450.151921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689107 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -122.141 Base-Backbone interact. energy: 1.294 local terms energy: -130.360501 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 4.537 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -571.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952921 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.157 local terms energy: -167.543245 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -575.654711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853170 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.000 local terms energy: -165.389973 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.458 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -570.100760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538625 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.000 local terms energy: -164.283300 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -566.270579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456263 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.001 local terms energy: -154.262230 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -549.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128457 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.122 local terms energy: -154.847693 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -544.405163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856120 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.004 local terms energy: -144.360305 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.862 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -522.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830530 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.005 local terms energy: -134.936583 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -534.980755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631789 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.472 local terms energy: -152.369562 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -51.787 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -459.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568845 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -115.483 Base-Backbone interact. energy: 1.051 local terms energy: -136.864018 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -445.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.784013 (E_RNA) where: Base-Base interactions energy: -340.620 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.267 local terms energy: -109.896869 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -576.591725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858720 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.016 local terms energy: -166.942850 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -568.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410547 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.280 local terms energy: -160.782189 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -565.513599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687966 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.005 local terms energy: -160.891419 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -565.866634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.866634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523184 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.001 local terms energy: -163.592233 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -552.240663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830628 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.003 local terms energy: -159.058175 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.378 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -541.122385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584237 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.074221 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -531.030844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.030844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033952 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.003 local terms energy: -145.940087 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -521.124232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.124232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.853721 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.008 local terms energy: -146.304921 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.622 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -478.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.315499 (E_RNA) where: Base-Base interactions energy: -355.337 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.073 local terms energy: -127.051792 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -36.540 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -453.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.191929 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -115.301 Base-Backbone interact. energy: 1.828 local terms energy: -127.482399 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -571.321084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527026 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.424655 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -579.922845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187876 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.001 local terms energy: -160.511402 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.054 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -568.225437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421912 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.002 local terms energy: -160.872809 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -562.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413340 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.239 local terms energy: -156.508564 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -553.864498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113005 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.156 local terms energy: -148.489574 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.139 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: 157 Temperature: 1.150000 Total energy: -537.502940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.502940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008883 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.013 local terms energy: -137.136605 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.507 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -538.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624652 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.002 local terms energy: -151.165798 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -542.820695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098848 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.003 local terms energy: -149.546923 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.142 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -463.104840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.104840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.679608 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.129 local terms energy: -127.542941 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.575 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -451.749547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.749547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.937357 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -115.933 Base-Backbone interact. energy: 1.274 local terms energy: -122.528185 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -573.321821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374988 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.002 local terms energy: -156.969351 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -564.597267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758197 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.042 local terms energy: -158.003881 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -564.873924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552424 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.004 local terms energy: -158.434606 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -555.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966675 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.014 local terms energy: -153.212546 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -555.635165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264952 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.001 local terms energy: -155.365294 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -536.442133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.442133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.589972 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.006 local terms energy: -148.005143 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.921 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -527.870754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613780 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.002 local terms energy: -145.222015 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.915 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -531.354652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726659 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -142.466 Base-Backbone interact. energy: 0.383 local terms energy: -146.371717 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -446.486126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.486126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.505285 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.629 local terms energy: -118.113284 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -457.151041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.151041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993917 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -118.525 Base-Backbone interact. energy: 0.699 local terms energy: -120.217608 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -576.939248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119561 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.280 local terms energy: -162.455984 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -568.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359562 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.000 local terms energy: -160.988115 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.464 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -570.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606615 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.128 local terms energy: -162.273011 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -556.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526026 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.000 local terms energy: -152.943568 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -559.204840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573123 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.001 local terms energy: -146.314789 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -535.406344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685380 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.094 local terms energy: -143.349484 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.827 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: 159 Temperature: 1.200000 Total energy: -532.718585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183571 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.124 local terms energy: -154.382449 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -488.387958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.312289 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -132.257 Base-Backbone interact. energy: 1.871 local terms energy: -134.948601 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -520.012268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.012268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.147790 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.002 local terms energy: -139.694637 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.388 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -441.367127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992736 (E_RNA) where: Base-Base interactions energy: -321.730 where: short stacking energy: -125.093 Base-Backbone interact. energy: 2.846 local terms energy: -126.108916 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -575.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220973 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.003 local terms energy: -160.767740 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -52.003 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -568.189673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475387 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.000 local terms energy: -163.046054 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -564.632141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398522 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.245 local terms energy: -163.210987 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -561.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061565 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.001 local terms energy: -157.428913 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -544.371026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767457 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.372 local terms energy: -144.103855 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -544.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785689 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.002 local terms energy: -151.390208 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -541.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037512 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -145.908 Base-Backbone interact. energy: -0.047 local terms energy: -147.119637 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -449.345213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.345213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.362611 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -122.876 Base-Backbone interact. energy: -1.687 local terms energy: -124.827902 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -526.761407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592847 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.021 local terms energy: -151.498918 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -443.266976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.526421 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -114.194 Base-Backbone interact. energy: 0.535 local terms energy: -108.844427 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -574.322812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396485 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.000 local terms energy: -160.581984 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.461 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -574.296350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983395 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.053749 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -561.286266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.286266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407288 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.000 local terms energy: -164.520602 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.077 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -556.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301316 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.001 local terms energy: -143.207252 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -551.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383574 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.002 local terms energy: -152.464675 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -548.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614519 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.001 local terms energy: -147.751661 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -554.978868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535390 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.000 local terms energy: -150.688804 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.376 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -529.315026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999715 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.005 local terms energy: -148.929532 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -453.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.101276 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -124.390 Base-Backbone interact. energy: -1.170 local terms energy: -134.083533 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -445.293875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404194 (E_RNA) where: Base-Base interactions energy: -317.392 where: short stacking energy: -115.816 Base-Backbone interact. energy: 0.606 local terms energy: -130.618427 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -585.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485484 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.002 local terms energy: -169.075734 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -571.112894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422965 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.000 local terms energy: -163.247451 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -51.359 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: 162 Temperature: 1.000000 Total energy: -570.490643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001515 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.001 local terms energy: -163.509973 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -552.838793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160743 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.001 local terms energy: -153.979174 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -562.836331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180105 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.000 local terms energy: -154.351053 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.878 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -542.828189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071650 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.001 local terms energy: -152.784354 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -541.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.606482 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.001 local terms energy: -153.796260 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -530.853800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245856 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.028 local terms energy: -154.574771 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -50.037 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -439.407810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.407810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.941051 (E_RNA) where: Base-Base interactions energy: -321.950 where: short stacking energy: -113.233 Base-Backbone interact. energy: 3.316 local terms energy: -122.306834 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -442.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.355003 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -121.028 Base-Backbone interact. energy: 1.481 local terms energy: -112.792467 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -577.385685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444216 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -160.124063 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -581.059181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134680 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.000 local terms energy: -165.976852 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -563.856087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024624 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.001 local terms energy: -163.682155 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -562.096464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430308 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.001 local terms energy: -160.712716 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -549.182988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550211 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.003 local terms energy: -149.487824 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.473 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -541.882423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035133 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.159 local terms energy: -151.882947 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -541.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629841 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.008 local terms energy: -135.815974 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -470.067763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.067763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.522730 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -131.062 Base-Backbone interact. energy: -1.497 local terms energy: -122.899602 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.094 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -509.219342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.219342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600868 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.004 local terms energy: -136.791208 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -48.641 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -445.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980553 (E_RNA) where: Base-Base interactions energy: -335.315 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.227 local terms energy: -111.437931 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -582.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032254 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.240 local terms energy: -165.676143 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -574.172642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772577 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.001 local terms energy: -159.451948 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -51.322 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -559.428159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837986 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.042 local terms energy: -160.235396 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -556.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985083 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.002 local terms energy: -159.151484 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -549.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805980 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.243 local terms energy: -145.479315 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.290 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -537.182708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095585 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.175 local terms energy: -150.181410 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -524.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.980002 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.092 local terms energy: -139.931011 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -475.807623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.807623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.288916 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.221 local terms energy: -132.566255 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -463.265435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.265435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.765121 (E_RNA) where: Base-Base interactions energy: -332.988 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.882 local terms energy: -129.894988 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -513.320969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.320969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.109648 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -135.943 Base-Backbone interact. energy: 0.844 local terms energy: -150.510794 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -582.982937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285314 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.749064 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.419 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -570.481700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838529 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.314 local terms energy: -155.742326 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -570.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785926 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.211 local terms energy: -167.367181 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.888 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -550.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602796 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.301 local terms energy: -140.444070 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -548.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311640 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.002 local terms energy: -154.145386 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -521.545162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719452 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.117 local terms energy: -133.135079 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -536.261902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865080 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.247 local terms energy: -147.123448 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.699 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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -456.538032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.352222 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.251 local terms energy: -123.990192 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -470.483782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.483782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.300280 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -125.450 Base-Backbone interact. energy: 2.672 local terms energy: -131.747822 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -511.483470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.483470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091771 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.126 local terms energy: -128.238790 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -574.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894254 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -157.452397 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -573.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708122 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.211 local terms energy: -163.608044 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.895961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784732 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.001 local terms energy: -168.624567 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -554.800430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701479 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.005 local terms energy: -158.722965 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -551.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056448 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.004 local terms energy: -157.183792 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -551.172753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.461860 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.021 local terms energy: -156.479414 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.636 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -518.890733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.890733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124641 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.505 local terms energy: -136.704201 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -455.294883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.294883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832846 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -119.873 Base-Backbone interact. energy: 1.454 local terms energy: -125.950365 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -517.806303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.806303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592595 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.005 local terms energy: -143.337440 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -459.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406651 (E_RNA) where: Base-Base interactions energy: -341.174 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.526 local terms energy: -121.706664 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -575.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129000 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.122 local terms energy: -163.718611 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.205 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -566.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051850 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.157 local terms energy: -154.205719 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -557.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596691 (E_RNA) where: Base-Base interactions energy: -395.636 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.959705 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -555.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615629 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -156.851 Base-Backbone interact. energy: 0.780 local terms energy: -157.286205 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.858 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -546.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820099 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.637 local terms energy: -149.472320 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -539.303248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718216 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.001 local terms energy: -150.964317 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.199 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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -532.906397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.906397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.565613 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.001 local terms energy: -143.015743 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -526.599859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754691 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.004 local terms energy: -138.933034 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -433.436979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.436979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.773358 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.420 local terms energy: -104.898393 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -457.835120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.835120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.210075 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.296 local terms energy: -119.668583 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -572.375951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741557 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.003 local terms energy: -166.989422 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -571.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742599 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -158.140426 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -556.169899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327225 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.005 local terms energy: -150.176603 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -554.235566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455901 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.282 local terms energy: -155.087659 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -547.889485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388766 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -152.225 Base-Backbone interact. energy: 1.178 local terms energy: -157.278321 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.916 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -548.899254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183318 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.006 local terms energy: -153.425236 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.533 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -533.960236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.960236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246553 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.005 local terms energy: -144.138490 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -535.418486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.418486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780070 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.007 local terms energy: -149.069104 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.971 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -455.733141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.733141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.793581 (E_RNA) where: Base-Base interactions energy: -342.056 where: short stacking energy: -119.940 Base-Backbone interact. energy: 2.544 local terms energy: -118.281593 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -437.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.955285 (E_RNA) where: Base-Base interactions energy: -326.559 where: short stacking energy: -120.382 Base-Backbone interact. energy: 0.516 local terms energy: -115.911480 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -569.878542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146734 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.002 local terms energy: -156.630342 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.761 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: 169 Temperature: 0.950000 Total energy: -566.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175312 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.198 local terms energy: -159.925833 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -561.753925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889884 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.713 local terms energy: -154.674192 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -555.234762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584096 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.320 local terms energy: -158.897044 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.716835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037074 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.001 local terms energy: -146.177959 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -542.716199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973465 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.588 local terms energy: -145.084708 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -540.864484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.123607 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.020 local terms energy: -154.524165 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.597 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: 169 Temperature: 1.250000 Total energy: -536.130615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.511409 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.156 local terms energy: -156.403337 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.187 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -485.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565758 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -133.011 Base-Backbone interact. energy: 2.673 local terms energy: -123.991260 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -466.802935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136818 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.343 local terms energy: -121.231290 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -39.148 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -574.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609116 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.587 local terms energy: -164.253254 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -50.733 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -567.332890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622693 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.624 local terms energy: -157.749870 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.058 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -563.972054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120992 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.002 local terms energy: -159.140938 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.293 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -553.968057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284062 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.363 local terms energy: -154.373734 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -546.427936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.855981 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.001 local terms energy: -146.300282 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.423 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -530.362882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.859083 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.008 local terms energy: -154.806768 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.851 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -533.365399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782419 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.001 local terms energy: -146.920818 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -528.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.344671 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.207 local terms energy: -151.516669 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -434.077655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.077655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.560590 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -110.944 Base-Backbone interact. energy: 1.357 local terms energy: -122.636632 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -469.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.753754 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -128.504 Base-Backbone interact. energy: 0.901 local terms energy: -119.330450 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -572.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753403 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.285747 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -578.271260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734328 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.814 local terms energy: -167.586250 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.224398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347272 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.653 local terms energy: -150.678467 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -554.677569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194797 (E_RNA) where: Base-Base interactions energy: -391.272 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.285 local terms energy: -163.637598 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -548.276810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564258 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.000 local terms energy: -147.839561 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -548.076258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410635 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.007 local terms energy: -143.458998 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -540.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822078 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.000 local terms energy: -154.090203 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -533.126827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753211 (E_RNA) where: Base-Base interactions energy: -382.028 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.154 local terms energy: -151.570976 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.686 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -420.084077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.084077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.722081 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -105.147 Base-Backbone interact. energy: 0.151 local terms energy: -121.490281 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -453.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.563381 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.609 local terms energy: -110.982746 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -577.112464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631100 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.578356 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.461 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -580.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252911 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.010 local terms energy: -165.170604 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -557.870240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672063 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.363039 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -546.143079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.143079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430355 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.002 local terms energy: -151.323722 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.042 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -563.218048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705772 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.122174 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -549.017959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497324 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.072 local terms energy: -148.343708 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -540.301878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586852 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.000 local terms energy: -154.402127 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -489.068355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475249 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.024 local terms energy: -128.151320 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -480.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800594 (E_RNA) where: Base-Base interactions energy: -353.471 where: short stacking energy: -123.288 Base-Backbone interact. energy: 2.517 local terms energy: -130.846783 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -398.543519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.543519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.765768 (E_RNA) where: Base-Base interactions energy: -288.673 where: short stacking energy: -103.947 Base-Backbone interact. energy: 0.401 local terms energy: -113.493033 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -575.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412478 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.243038 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -561.251501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397286 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.656787 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -563.341347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646675 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.003 local terms energy: -156.853614 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.265 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -562.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083958 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.001 local terms energy: -169.613992 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -546.934621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342032 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.002 local terms energy: -154.663422 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -547.638530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905768 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.027 local terms energy: -153.620073 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -532.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220351 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.008 local terms energy: -136.361704 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -513.796881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686385 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.128 local terms energy: -132.187036 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -479.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.407085 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -130.024 Base-Backbone interact. energy: 1.973 local terms energy: -124.585152 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -39.456 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -398.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.312774 (E_RNA) where: Base-Base interactions energy: -300.735 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.042 local terms energy: -104.535960 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -571.490685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776724 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.001 local terms energy: -165.992968 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -568.654108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048936 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.225862 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -52.469 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -572.045376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393063 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.002 local terms energy: -163.562037 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -552.359313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.359313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972473 (E_RNA) where: Base-Base interactions energy: -403.272 where: short stacking energy: -156.991 Base-Backbone interact. energy: 0.363 local terms energy: -150.063331 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -552.015094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590460 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.004 local terms energy: -149.745192 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -540.616197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907920 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.002 local terms energy: -149.807595 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -46.681 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -542.064119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.064119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554478 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.002 local terms energy: -143.997665 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -523.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.371157 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.008 local terms energy: -138.995209 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -483.784484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321268 (E_RNA) where: Base-Base interactions energy: -348.677 where: short stacking energy: -126.653 Base-Backbone interact. energy: 0.264 local terms energy: -136.908654 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -393.808640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.808640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.857533 (E_RNA) where: Base-Base interactions energy: -281.186 where: short stacking energy: -97.337 Base-Backbone interact. energy: 0.241 local terms energy: -117.912663 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -568.692271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882734 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.124 local terms energy: -159.402471 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.265 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.765993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723169 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.000 local terms energy: -168.067606 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.081 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -566.950970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311377 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.007 local terms energy: -163.049839 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -555.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848472 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.027 local terms energy: -158.171855 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -49.053 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -551.316525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454593 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.003 local terms energy: -150.336674 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.704 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -543.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126886 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.036 local terms energy: -156.324986 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -533.229324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526291 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.001 local terms energy: -138.579370 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -49.012 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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -525.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887194 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.610 local terms energy: -137.702195 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -471.787801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026776 (E_RNA) where: Base-Base interactions energy: -334.761 where: short stacking energy: -123.931 Base-Backbone interact. energy: -1.170 local terms energy: -137.095767 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -373.229347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081890 (E_RNA) where: Base-Base interactions energy: -269.782 where: short stacking energy: -98.180 Base-Backbone interact. energy: 0.836 local terms energy: -116.135779 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -578.447899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129531 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.000 local terms energy: -164.382486 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.733 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -561.072077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160876 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -144.144544 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.105 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -562.836111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169253 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.042 local terms energy: -158.409117 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.904 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: 176 Temperature: 1.050000 Total energy: -555.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957127 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.018 local terms energy: -153.970533 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -48.923 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: 176 Temperature: 1.100000 Total energy: -548.733166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150534 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -154.799 Base-Backbone interact. energy: -1.076 local terms energy: -154.209858 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.568521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114076 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.004 local terms energy: -154.843176 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -525.160551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.173424 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.002 local terms energy: -151.226995 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -530.492146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.014096 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.425 local terms energy: -152.469165 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.522 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -470.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242405 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -126.619 Base-Backbone interact. energy: -1.067 local terms energy: -131.133696 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -373.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621568 (E_RNA) where: Base-Base interactions energy: -281.525 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.098 local terms energy: -100.209650 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -575.560480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810949 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.042 local terms energy: -160.242849 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -570.776222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030659 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.002 local terms energy: -161.222812 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.864 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -556.867688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073891 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.352465 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -569.002903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420398 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.574 local terms energy: -158.156408 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -547.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921940 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.045 local terms energy: -156.636609 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -537.402125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943704 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.592 local terms energy: -157.693575 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.441 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -517.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307034 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.005 local terms energy: -149.500481 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -491.228176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.228176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.154122 (E_RNA) where: Base-Base interactions energy: -364.037 where: short stacking energy: -134.269 Base-Backbone interact. energy: 0.116 local terms energy: -128.232760 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -515.398030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.398030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278064 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.002 local terms energy: -136.803613 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -373.304380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934714 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.875 local terms energy: -120.832404 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.355156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156972 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.003 local terms energy: -157.457224 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -563.162955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984540 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.004 local terms energy: -169.953657 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.405 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -565.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487709 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.002 local terms energy: -162.443078 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -549.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135280 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.031 local terms energy: -148.007720 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -560.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613315 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.788364 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -536.709438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996568 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.005 local terms energy: -145.359933 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -501.183235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123169 (E_RNA) where: Base-Base interactions energy: -368.820 where: short stacking energy: -137.596 Base-Backbone interact. energy: 2.085 local terms energy: -135.387447 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -505.832450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280520 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.014 local terms energy: -127.321594 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -526.944295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394797 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.283 local terms energy: -136.624422 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -383.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.419137 (E_RNA) where: Base-Base interactions energy: -274.352 where: short stacking energy: -95.561 Base-Backbone interact. energy: -2.037 local terms energy: -115.030406 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.308264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528500 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.156 local terms energy: -174.611642 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -569.896716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177010 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.002 local terms energy: -157.633935 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -561.855880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896519 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.001 local terms energy: -155.778107 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.737 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -570.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966239 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -152.195 Base-Backbone interact. energy: 1.261 local terms energy: -166.585333 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -539.497435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918520 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.002 local terms energy: -148.270713 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -538.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137895 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.166 local terms energy: -142.746090 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -501.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560912 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.330 local terms energy: -126.233817 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -524.828200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.828200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326072 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.001 local terms energy: -144.991547 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.296 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -482.689723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.374358 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.163 local terms energy: -122.227026 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -411.377409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.377409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.545221 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.276 local terms energy: -124.969318 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 4.168 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -582.809477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045288 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.002 local terms energy: -174.823420 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -576.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926288 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.260574 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.285728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736458 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.003 local terms energy: -163.778055 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -560.857554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.174037 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.122 local terms energy: -164.087136 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.584 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: 180 Temperature: 1.100000 Total energy: -536.851924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183218 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.011 local terms energy: -141.280617 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -50.960 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -540.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929110 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.001 local terms energy: -143.387736 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -528.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.284922 (E_RNA) where: Base-Base interactions energy: -385.254 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.181 local terms energy: -143.849808 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.025 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -494.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.752978 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -136.319 Base-Backbone interact. energy: 4.261 local terms energy: -130.942981 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -38.818 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -502.454194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.454194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742035 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -134.610 Base-Backbone interact. energy: 0.853 local terms energy: -136.729023 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -43.854 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -421.679558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.679558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.301972 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -113.079 Base-Backbone interact. energy: 1.257 local terms energy: -109.204691 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -580.311218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868311 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -165.834128 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.659 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -571.063023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075647 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.412 local terms energy: -157.638347 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -53.080 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649483 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.022 local terms energy: -157.325258 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -551.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524373 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.004 local terms energy: -147.898619 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -560.689607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134018 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.002 local terms energy: -161.269953 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.147106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537267 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.010 local terms energy: -148.388689 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -552.544585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590861 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.000 local terms energy: -149.644566 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -46.583 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: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -488.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465696 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.212 local terms energy: -139.533974 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -506.064070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.060259 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.043 local terms energy: -140.387854 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -437.171722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.171722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718959 (E_RNA) where: Base-Base interactions energy: -313.583 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.322 local terms energy: -128.813918 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 5.547 (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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -577.544171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959799 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.000 local terms energy: -169.069110 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.567 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -573.041052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397660 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.003 local terms energy: -157.691909 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -558.622192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761159 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.009 local terms energy: -162.211918 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -556.175445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757376 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.032 local terms energy: -149.483858 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -557.491953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855300 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.003 local terms energy: -158.195913 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -540.338140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.654752 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.165 local terms energy: -150.383989 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.317 (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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -539.579814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990884 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.001 local terms energy: -150.981607 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -493.305292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390871 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -132.648 Base-Backbone interact. energy: 0.154 local terms energy: -139.828011 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.231 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -516.264787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.264787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347336 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.027 local terms energy: -146.478974 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -375.020275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.020275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.498594 (E_RNA) where: Base-Base interactions energy: -284.750 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.449 local terms energy: -106.299078 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 16.478 (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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -579.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355404 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.007 local terms energy: -156.687091 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -51.442 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -570.343274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800921 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.003 local terms energy: -161.712088 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -561.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372040 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.774775 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -561.402445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.767347 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.280 local terms energy: -162.687532 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -554.641824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323411 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.577 local terms energy: -154.751811 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.328 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -544.121348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385875 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.000 local terms energy: -141.807486 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -539.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419058 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.002 local terms energy: -143.695809 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.087 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -514.157921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994545 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.003 local terms energy: -147.536104 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -475.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108056 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.396 local terms energy: -137.724276 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -408.632895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.632895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.141626 (E_RNA) where: Base-Base interactions energy: -292.969 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.677 local terms energy: -117.027211 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -572.610549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837595 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.157 local terms energy: -164.095750 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -579.350037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053215 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.697 local terms energy: -161.249253 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -567.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608263 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.352808 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.986 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -560.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472326 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.529 local terms energy: -158.844377 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.734 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: 184 Temperature: 1.100000 Total energy: -538.100699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784683 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.001 local terms energy: -149.128333 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -552.855114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432747 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.057 local terms energy: -152.981401 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -51.942 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -537.721704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.721704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891308 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.001 local terms energy: -144.627378 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -46.529 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -537.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348705 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -149.257 Base-Backbone interact. energy: 0.937 local terms energy: -156.300996 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -447.003362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.003362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239970 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -118.358 Base-Backbone interact. energy: 1.142 local terms energy: -115.419234 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -451.558275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.558275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.123533 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.140 local terms energy: -112.429604 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -581.593564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887422 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.003 local terms energy: -168.760958 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.270 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -576.819054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044031 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.243 local terms energy: -170.698859 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.516 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: 185 Temperature: 1.000000 Total energy: -560.191023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417492 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.005768 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -553.438902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640776 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.291 local terms energy: -149.166149 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -551.916139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128673 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.000 local terms energy: -156.340206 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -547.680082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.680082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061040 (E_RNA) where: Base-Base interactions energy: -401.076 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.001 local terms energy: -146.984419 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -540.393410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878608 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.001 local terms energy: -145.464235 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -477.917673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.804937 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -129.733 Base-Backbone interact. energy: 2.768 local terms energy: -130.128704 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -535.297353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.629486 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.002 local terms energy: -138.469941 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -445.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.586779 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.089 local terms energy: -116.775474 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -579.477548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059994 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.001 local terms energy: -169.314503 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -52.158 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -577.568346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819807 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.002 local terms energy: -166.251825 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.102 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -557.611911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763933 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.302 local terms energy: -141.652818 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.248619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266773 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.002 local terms energy: -161.216689 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -560.842092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439256 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -158.565 Base-Backbone interact. energy: 0.164 local terms energy: -152.916515 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -549.267072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956477 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.002 local terms energy: -148.995643 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -539.281061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577024 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.000 local terms energy: -141.190472 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -471.968423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.968423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.919369 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.568 local terms energy: -133.106329 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -511.199726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607512 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.285 local terms energy: -140.903459 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -428.767156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.767156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.647639 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -121.367 Base-Backbone interact. energy: -1.300 local terms energy: -115.528648 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -579.193045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381753 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.004 local terms energy: -165.869685 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -573.659081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038497 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.000 local terms energy: -165.461964 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.919 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -558.619048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837181 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.010 local terms energy: -163.384174 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.999 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -556.454342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684473 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.249 local terms energy: -157.347807 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -556.527496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.770623 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.651 local terms energy: -156.281355 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -538.671123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679914 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.047 local terms energy: -152.200273 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -533.398830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057973 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.001 local terms energy: -142.588050 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -527.345719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818560 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.001 local terms energy: -129.301847 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -472.763467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122809 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.535 local terms energy: -132.305267 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -430.103310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.103310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.070765 (E_RNA) where: Base-Base interactions energy: -322.902 where: short stacking energy: -123.634 Base-Backbone interact. energy: 3.325 local terms energy: -117.493872 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -581.766836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228066 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.000 local terms energy: -168.208282 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -571.660397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886515 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.004 local terms energy: -166.743289 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.593982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063044 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.003 local terms energy: -150.413492 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -51.717 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.544088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010524 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.002 local terms energy: -171.310843 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -554.875387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364994 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.125 local terms energy: -149.346310 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -549.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661873 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.001 local terms energy: -149.275523 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -538.268298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917205 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.001 local terms energy: -144.946511 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -532.371325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780888 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -146.905 Base-Backbone interact. energy: 1.075 local terms energy: -147.782908 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.582 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -459.533056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.533056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492270 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.649 local terms energy: -119.975694 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -33.578 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -445.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.566252 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.471 local terms energy: -120.796488 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -579.457559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831331 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.281 local terms energy: -170.059934 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.305 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: 189 Temperature: 0.950000 Total energy: -579.330228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816873 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.002 local terms energy: -164.575404 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -563.827278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226947 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.003 local terms energy: -150.003644 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -559.345049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655063 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.000 local terms energy: -162.778572 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -551.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469891 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.001 local terms energy: -149.572745 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.438 (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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -545.346605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890381 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.003 local terms energy: -150.935632 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.907 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -546.620938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302850 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.002 local terms energy: -163.088043 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -459.362053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.236173 (E_RNA) where: Base-Base interactions energy: -341.743 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.666 local terms energy: -117.827929 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -520.058141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144340 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.458 local terms energy: -141.071288 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -47.258 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -429.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083860 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -116.899 Base-Backbone interact. energy: 0.190 local terms energy: -110.657024 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -587.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910277 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.000 local terms energy: -168.080353 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.323 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -580.721135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903168 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.001 local terms energy: -162.171030 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.274 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -568.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819684 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.640 local terms energy: -160.334572 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.554 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -560.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.307894 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.453398 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -554.286023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621449 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.003 local terms energy: -157.901254 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -536.504822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.831470 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.001 local terms energy: -138.536013 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.674 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -544.198657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705018 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.711353 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -478.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.092949 (E_RNA) where: Base-Base interactions energy: -344.167 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.638 local terms energy: -137.287453 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -524.833538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450935 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.004 local terms energy: -142.511389 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -415.093703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.093703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.991331 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.653 local terms energy: -107.962937 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -580.369952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675010 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -164.967821 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -573.861456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023767 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.319577 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.907 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -560.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.777979 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.588 local terms energy: -153.681173 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -562.100184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737701 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.031 local terms energy: -161.553949 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -555.789558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343958 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.001 local terms energy: -142.707747 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -542.464807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064665 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -143.211841 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.889017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166267 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.001 local terms energy: -147.871737 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.480 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -541.103135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.103135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743756 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.001 local terms energy: -146.869000 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -486.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.823797 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -130.235 Base-Backbone interact. energy: -1.480 local terms energy: -126.313627 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -405.499164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.605201 (E_RNA) where: Base-Base interactions energy: -307.383 where: short stacking energy: -117.468 Base-Backbone interact. energy: 1.353 local terms energy: -106.575502 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -570.845065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.544301 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.006 local terms energy: -170.540847 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.501 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -565.024824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352143 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.006 local terms energy: -155.421403 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -555.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391476 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.162 local terms energy: -156.809611 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -559.887976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376007 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.221042 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.277 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -554.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821636 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.296 local terms energy: -154.900434 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -555.138159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903194 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.003 local terms energy: -161.558415 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -540.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885614 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.047 local terms energy: -145.996620 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -51.001 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -524.482918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346543 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.022 local terms energy: -138.209777 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.451 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -481.544011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.446603 (E_RNA) where: Base-Base interactions energy: -350.886 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.204 local terms energy: -132.355936 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -390.465058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.465058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.162910 (E_RNA) where: Base-Base interactions energy: -276.314 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.242 local terms energy: -119.606521 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -580.953190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236656 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.238 local terms energy: -165.577532 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -567.231511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329556 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.044 local terms energy: -156.256538 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.187 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -560.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772098 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.003 local terms energy: -152.886915 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.606381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897303 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.575 local terms energy: -148.389856 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -550.369105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.021427 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.634 local terms energy: -153.224135 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.584 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -536.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428690 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.043 local terms energy: -139.450683 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -50.616 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -546.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810035 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.731 local terms energy: -146.101751 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -467.842404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.842404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734737 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -129.175 Base-Backbone interact. energy: 3.301 local terms energy: -120.918885 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -516.174313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.174313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.787935 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.042 local terms energy: -142.035553 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.255 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -453.190688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.190688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469260 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -118.948 Base-Backbone interact. energy: 1.276 local terms energy: -128.171144 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -574.864699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085633 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -163.963523 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.572 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: 194 Temperature: 0.950000 Total energy: -567.947263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191031 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.001 local terms energy: -162.226593 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -561.372472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596031 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.001 local terms energy: -158.956360 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.309 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: 194 Temperature: 1.050000 Total energy: -552.013190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232772 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.157 local terms energy: -155.006112 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -546.708029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548824 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.284 local terms energy: -140.560216 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.539 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -548.036941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441225 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.292 local terms energy: -153.777842 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -494.951204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.951204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244229 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -126.258 Base-Backbone interact. energy: 0.741 local terms energy: -138.528076 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -529.527570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846088 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -150.151 Base-Backbone interact. energy: 0.101 local terms energy: -134.303984 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -529.499423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430259 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.005 local terms energy: -148.598814 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.436 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -438.343475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.343475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.508215 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.582 local terms energy: -124.388562 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -34.953 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -576.999615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.226586 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.001 local terms energy: -170.822181 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.845 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -568.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489975 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.002 local terms energy: -162.919920 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -570.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139670 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.010 local terms energy: -161.452049 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -561.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087658 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.001 local terms energy: -161.310921 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.215 (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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -553.379416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.918946 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.015 local terms energy: -151.349695 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -554.060629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658758 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.156 local terms energy: -157.822863 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -50.435 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -483.812360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.812360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503840 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -128.581 Base-Backbone interact. energy: 0.470 local terms energy: -133.191985 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -531.892139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.892139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085989 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -145.611 Base-Backbone interact. energy: 0.486 local terms energy: -146.276111 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.818 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.770783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287512 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -138.164 Base-Backbone interact. energy: 1.100 local terms energy: -144.288854 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.416 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -436.188271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.188271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971839 (E_RNA) where: Base-Base interactions energy: -325.198 where: short stacking energy: -118.243 Base-Backbone interact. energy: -1.387 local terms energy: -112.386291 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -579.756587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083276 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.000 local terms energy: -160.516258 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -576.265766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519803 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.002 local terms energy: -166.680027 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -567.205004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390040 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -161.312045 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -558.693711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186790 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.280 local terms energy: -161.609422 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -551.802578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662207 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.472587 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -546.233071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335526 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.003 local terms energy: -154.331298 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -541.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307782 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.054 local terms energy: -147.845587 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.405 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: 196 Temperature: 1.250000 Total energy: -496.119531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.799842 (E_RNA) where: Base-Base interactions energy: -359.243 where: short stacking energy: -136.270 Base-Backbone interact. energy: 1.877 local terms energy: -140.434224 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -531.709863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308624 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.006 local terms energy: -140.098897 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -429.311100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.893872 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -113.236 Base-Backbone interact. energy: 1.519 local terms energy: -117.290157 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -583.384218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523603 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.002 local terms energy: -167.442799 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -572.241217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258433 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.223 local terms energy: -168.450714 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -566.982611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332404 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.001 local terms energy: -154.455127 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -557.672030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.672030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336645 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.013 local terms energy: -156.783943 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -544.783133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198212 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.026 local terms energy: -143.702537 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -540.804199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355743 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.003 local terms energy: -150.335025 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -544.230330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541772 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.001 local terms energy: -157.441599 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.543 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: 197 Temperature: 1.250000 Total energy: -525.647389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336239 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.004 local terms energy: -145.580276 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -473.578839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.578839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922742 (E_RNA) where: Base-Base interactions energy: -349.521 where: short stacking energy: -121.104 Base-Backbone interact. energy: 0.184 local terms energy: -124.585775 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -395.889614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.368597 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -96.623 Base-Backbone interact. energy: 3.137 local terms energy: -109.919196 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 4.479 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -576.316396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781632 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.006 local terms energy: -169.473116 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.542 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -566.025497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282086 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.576 local terms energy: -144.888866 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -568.076097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549686 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.591 local terms energy: -158.855721 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -544.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244717 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.004 local terms energy: -152.219059 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -550.996697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230638 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.092 local terms energy: -148.001710 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -544.372918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653225 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.002 local terms energy: -149.484554 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -533.519733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.092253 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.075 local terms energy: -143.409419 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -538.535753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.535753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158094 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.002 local terms energy: -143.121821 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.465 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -448.126726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.152160 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -111.035 Base-Backbone interact. energy: -0.246 local terms energy: -128.746904 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -399.804119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.357339 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -109.543 Base-Backbone interact. energy: 4.123 local terms energy: -110.687069 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -575.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.658796 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.097419 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -570.667508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964309 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.274244 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -567.703999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085587 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.003 local terms energy: -162.719464 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.821 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -548.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.618988 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.000 local terms energy: -158.655049 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.923 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -545.989418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120978 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.015 local terms energy: -159.407111 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.860 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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -546.553167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091207 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.002 local terms energy: -144.063521 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -541.352875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.352875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597103 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.124 local terms energy: -148.963590 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -538.144976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.144976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325460 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.002 local terms energy: -140.901101 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.986 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -481.929148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796755 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -135.842 Base-Backbone interact. energy: 1.526 local terms energy: -128.910210 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -396.336614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.336614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.098660 (E_RNA) where: Base-Base interactions energy: -286.258 where: short stacking energy: -104.532 Base-Backbone interact. energy: -0.351 local terms energy: -112.489490 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -577.725568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.725568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990023 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.385347 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -574.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150897 (E_RNA) where: Base-Base interactions energy: -407.168 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.000 local terms energy: -167.983176 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.726 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -566.723368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005874 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.041 local terms energy: -162.448445 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.919 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -559.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642113 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.244 local terms energy: -152.931545 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -548.250023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715232 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.007 local terms energy: -142.640297 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -533.612934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935529 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.005 local terms energy: -136.213665 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -539.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476704 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.400147 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.104 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -529.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.895183 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.124 local terms energy: -138.001511 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -475.383333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.416970 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -121.581 Base-Backbone interact. energy: 2.304 local terms energy: -126.892285 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -387.360248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.360248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171767 (E_RNA) where: Base-Base interactions energy: -284.536 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.545 local terms energy: -108.091329 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -574.414101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704376 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.122 local terms energy: -156.576459 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -565.711247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776938 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.012 local terms energy: -157.069899 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -51.008 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -563.100625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484450 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.002 local terms energy: -170.951558 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -557.642577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885139 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.002 local terms energy: -154.342910 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.072 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: 201 Temperature: 1.100000 Total energy: -557.324817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742169 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.000 local terms energy: -160.050668 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -543.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806037 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.026 local terms energy: -153.254805 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -548.472725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146274 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.420 local terms energy: -149.062995 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -474.783462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386815 (E_RNA) where: Base-Base interactions energy: -339.082 where: short stacking energy: -126.823 Base-Backbone interact. energy: 1.298 local terms energy: -143.602673 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 6.603 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -518.705360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669797 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.008 local terms energy: -129.260415 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -384.766395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908766 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.187 local terms energy: -108.099990 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -576.428474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596330 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.008 local terms energy: -164.428675 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.782065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018221 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.000 local terms energy: -166.107303 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.999 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -561.861968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212338 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.002 local terms energy: -167.079888 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -567.699299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323221 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.000 local terms energy: -168.907789 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.770 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253348 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.156 local terms energy: -148.928455 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -540.559687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978259 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.001 local terms energy: -140.540179 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.040 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -493.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.088204 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.438 local terms energy: -140.978014 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -522.545636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954535 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.002 local terms energy: -143.466222 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -525.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260130 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.604 local terms energy: -145.911250 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -377.918775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.712127 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.354 local terms energy: -99.537102 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -575.461510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596332 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.285 local terms energy: -164.970000 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.695 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -563.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146422 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -150.784875 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.452 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -557.210224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396237 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.003 local terms energy: -154.027577 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -565.493271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722656 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.238 local terms energy: -156.809724 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -563.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255585 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.002 local terms energy: -168.847103 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -537.838583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497138 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.126 local terms energy: -153.178836 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.921 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -497.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565764 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -130.102 Base-Backbone interact. energy: 0.048 local terms energy: -144.024230 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -537.520709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057771 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.192876 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -515.773424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643031 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.157 local terms energy: -135.238374 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -376.041461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.041461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663367 (E_RNA) where: Base-Base interactions energy: -284.825 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.400 local terms energy: -95.438169 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -578.764921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965657 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.415847 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.243 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: 204 Temperature: 0.950000 Total energy: -563.838732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095278 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.042 local terms energy: -156.845023 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -567.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858850 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -164.285 Base-Backbone interact. energy: 0.010 local terms energy: -143.207992 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -547.352876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732174 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.051 local terms energy: -152.665146 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -559.358172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802128 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.364 local terms energy: -161.037569 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -539.428218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673185 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.003 local terms energy: -141.477158 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.250 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -546.661687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356115 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.000 local terms energy: -154.586788 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -491.807618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361586 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -133.030 Base-Backbone interact. energy: 0.428 local terms energy: -131.430523 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -41.091 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -534.228398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486108 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.283 local terms energy: -144.082198 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -46.023 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -379.360124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197365 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -100.448 Base-Backbone interact. energy: -1.107 local terms energy: -124.992897 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -588.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.281497 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -170.180541 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.468 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -567.890644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516137 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.282 local terms energy: -156.830445 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -564.978332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247144 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.630197 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -564.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774538 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.291524 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -539.212317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.212317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612144 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.002 local terms energy: -150.885281 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726961 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.001 local terms energy: -150.088760 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.766 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: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -541.814618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070147 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.006 local terms energy: -147.451050 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.094 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -520.398295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.398295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.206188 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.002 local terms energy: -135.134811 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715997 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -132.516 Base-Backbone interact. energy: 0.914 local terms energy: -139.694773 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -380.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.945810 (E_RNA) where: Base-Base interactions energy: -278.004 where: short stacking energy: -87.337 Base-Backbone interact. energy: -1.238 local terms energy: -109.704130 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 8.013 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -574.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547499 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.002 local terms energy: -161.414473 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -584.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290803 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -166.130880 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -561.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897461 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.289 local terms energy: -157.614717 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.583 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -563.110475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759231 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -168.437266 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -50.968 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -553.969613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218213 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.001 local terms energy: -144.593274 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -536.317620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809361 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.007 local terms energy: -144.112383 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -539.868616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560478 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.633 local terms energy: -149.399608 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -527.243257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158283 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.692 local terms energy: -143.335511 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -461.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.548198 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -118.400 Base-Backbone interact. energy: 3.028 local terms energy: -129.132469 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -375.447711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326466 (E_RNA) where: Base-Base interactions energy: -274.954 where: short stacking energy: -102.079 Base-Backbone interact. energy: 0.828 local terms energy: -109.200955 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -576.939302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317946 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.010 local terms energy: -165.110346 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.097 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -572.755734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938370 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.001 local terms energy: -167.942027 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -560.169334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491501 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.014 local terms energy: -157.233171 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311733 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.565 local terms energy: -154.708021 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.941 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -540.003671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.003671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230193 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.001 local terms energy: -146.930281 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -553.881943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128500 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.247 local terms energy: -158.501840 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.269 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: 207 Temperature: 1.200000 Total energy: -541.020422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653096 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.006 local terms energy: -151.500429 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -533.699977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990589 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.002 local terms energy: -153.026594 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.410 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -467.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.953514 (E_RNA) where: Base-Base interactions energy: -344.088 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.401 local terms energy: -124.463800 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -444.935221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983630 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.031 local terms energy: -122.919051 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -576.295058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635955 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.000 local terms energy: -166.037869 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -48.922 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -568.958134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181817 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.083000 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -555.194000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356216 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.003 local terms energy: -161.079344 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -565.430926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956793 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -153.498461 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -553.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326480 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.001 local terms energy: -164.734302 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -545.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370737 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.001 local terms energy: -155.889002 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -534.307894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.307894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.510851 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.058 local terms energy: -147.260812 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -531.471781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.481593 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.290 local terms energy: -142.069179 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -461.596552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.919995 (E_RNA) where: Base-Base interactions energy: -360.138 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.831 local terms energy: -103.613400 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -436.168755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.168755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.392221 (E_RNA) where: Base-Base interactions energy: -326.549 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.083 local terms energy: -114.759734 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -583.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703041 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.361 local terms energy: -162.447807 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -573.693357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955940 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.075 local terms energy: -160.816559 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.019 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -556.537320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683202 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.347415 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -47.550 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: 209 Temperature: 1.050000 Total energy: -557.316172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622248 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.022 local terms energy: -160.184993 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -551.747963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032807 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.005 local terms energy: -153.347167 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -540.140914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973022 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.010 local terms energy: -146.810824 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.964 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -530.770235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833904 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.049 local terms energy: -145.686995 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -532.514806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483835 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.006 local terms energy: -143.520607 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -461.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377893 (E_RNA) where: Base-Base interactions energy: -331.846 where: short stacking energy: -119.709 Base-Backbone interact. energy: 0.617 local terms energy: -135.149103 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -426.751507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.751507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.808280 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.273 local terms energy: -114.155789 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -576.925893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250243 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.925805 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -587.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051954 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.003 local terms energy: -167.642124 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -560.437596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133103 (E_RNA) where: Base-Base interactions energy: -397.997 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.004 local terms energy: -163.132798 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -556.283749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517844 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.005 local terms energy: -156.991809 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -563.999888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.314417 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.000 local terms energy: -159.917855 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -543.056783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365497 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -146.811 Base-Backbone interact. energy: 0.744 local terms energy: -152.569425 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -49.647 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -544.161794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502609 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.002 local terms energy: -150.776445 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -531.466145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102779 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.001 local terms energy: -150.136510 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -443.580880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.580880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.196057 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.027 local terms energy: -117.453959 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.652 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -399.115994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.115994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.094616 (E_RNA) where: Base-Base interactions energy: -286.706 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.704 local terms energy: -116.684430 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -582.226816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782073 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.000 local terms energy: -165.587236 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -566.773328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421350 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.003 local terms energy: -149.260227 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.648 (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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.555796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852556 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.001 local terms energy: -158.432517 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -553.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661407 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.009 local terms energy: -152.425594 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.185 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -549.261332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534910 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.239 local terms energy: -152.174189 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.254 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: 211 Temperature: 1.150000 Total energy: -538.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599810 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.001 local terms energy: -147.466649 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -548.567657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.567657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064913 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.627 local terms energy: -152.141522 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.624 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -532.257850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626773 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.000 local terms energy: -147.071560 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -437.381917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.853002 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -111.829 Base-Backbone interact. energy: 0.915 local terms energy: -125.657594 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -419.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.565716 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.674 local terms energy: -124.843542 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -577.664074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895624 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.009 local terms energy: -167.576306 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -573.823054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285937 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.000 local terms energy: -162.594557 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -562.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419325 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.001 local terms energy: -147.878655 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -544.628614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.825560 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.009 local terms energy: -150.831819 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -45.919 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -548.853673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.853673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165194 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.002 local terms energy: -157.680879 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -546.204547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533512 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.296 local terms energy: -152.212140 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.253 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -536.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353797 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.003 local terms energy: -147.136790 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -532.594016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.278976 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.002 local terms energy: -149.967545 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -426.796504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.796504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289281 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -121.372 Base-Backbone interact. energy: 3.322 local terms energy: -121.272838 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -455.204185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.204185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144294 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -125.129 Base-Backbone interact. energy: 0.820 local terms energy: -136.430669 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -582.184559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496923 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.784552 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -570.470244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298667 (E_RNA) where: Base-Base interactions energy: -403.142 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.003 local terms energy: -168.153240 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -571.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788898 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.011 local terms energy: -162.393575 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -554.654775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945339 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.293264 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -544.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729877 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.002 local terms energy: -144.097794 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -540.724317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135511 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.009 local terms energy: -151.885844 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -537.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927842 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.001 local terms energy: -151.152856 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.987 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -543.520558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.520558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089190 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.074 local terms energy: -155.223547 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.885 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -454.738943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.738943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.615430 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -118.006 Base-Backbone interact. energy: 1.198 local terms energy: -129.938071 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -469.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265832 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -135.482 Base-Backbone interact. energy: 1.441 local terms energy: -122.136243 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -575.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217261 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.011 local terms energy: -167.534585 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -573.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017039 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.043 local terms energy: -159.445048 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -563.982070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348395 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.014 local terms energy: -156.121624 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -561.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036317 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.416 local terms energy: -157.038362 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -544.872923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436233 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.711 local terms energy: -159.317089 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -535.625570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088260 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.003 local terms energy: -150.134967 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -538.096381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593560 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.303 local terms energy: -154.218079 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.584 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -535.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795841 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.866 local terms energy: -152.792288 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -454.984943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.168652 (E_RNA) where: Base-Base interactions energy: -340.329 where: short stacking energy: -127.086 Base-Backbone interact. energy: 1.325 local terms energy: -117.165145 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -484.193843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599356 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.128 local terms energy: -126.409552 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.500 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -579.769766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279812 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.036 local terms energy: -164.133577 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -566.285398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507276 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.000 local terms energy: -150.429485 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.575 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -564.815661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902538 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.001 local terms energy: -161.663438 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.082 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -560.303269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896790 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.002 local terms energy: -156.956819 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -553.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397754 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.646054 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739015 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.024 local terms energy: -148.527104 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -530.938284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947257 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.240 local terms energy: -148.275431 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.576 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -532.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330919 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.000 local terms energy: -149.438843 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.545 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: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -467.647909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.647909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.679747 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.629 local terms energy: -125.675120 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -465.547180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376165 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.139 local terms energy: -125.738629 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -580.699187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803698 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.003 local terms energy: -167.265457 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -566.510368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697090 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.004 local terms energy: -162.506732 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -557.827497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893867 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.014 local terms energy: -157.752373 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.560 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.333449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863925 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.205 local terms energy: -155.710924 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -560.806446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954973 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.003 local terms energy: -159.663614 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.993 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -544.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629932 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.976663 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.055 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -528.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799688 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.003 local terms energy: -140.198816 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -48.540 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -530.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.854225 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.042 local terms energy: -143.957799 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -475.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993012 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.912 local terms energy: -118.869512 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -441.094592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.126790 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -120.753 Base-Backbone interact. energy: 0.857 local terms energy: -115.498444 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -582.409416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702101 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -168.203350 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.585 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -565.408473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.718965 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.005 local terms energy: -162.064649 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.713 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -563.362098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674688 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.004 local terms energy: -155.982757 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -555.784474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228900 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.016 local terms energy: -162.299837 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -554.967423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646555 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.873704 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -546.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323023 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.002 local terms energy: -146.591588 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -533.953447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859517 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.003 local terms energy: -148.267991 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -528.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759210 (E_RNA) where: Base-Base interactions energy: -382.772 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.002 local terms energy: -145.985377 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -466.432587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268660 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.623 local terms energy: -115.685572 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -38.961 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: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -415.011475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.011475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.451975 (E_RNA) where: Base-Base interactions energy: -316.550 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.951 local terms energy: -112.950867 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 15.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -576.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341809 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.164 local terms energy: -160.041236 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.846 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -572.399950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570863 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.131 local terms energy: -157.376683 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -561.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172642 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.018 local terms energy: -151.888877 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.525 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -557.909040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201528 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.999269 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -555.787211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326096 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.002 local terms energy: -158.436015 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.363 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -553.155359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728542 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.289 local terms energy: -152.855052 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -529.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196810 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.875045 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -487.970801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.661619 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.625 local terms energy: -124.920050 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -419.792417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.792417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.771710 (E_RNA) where: Base-Base interactions energy: -307.513 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.184 local terms energy: -119.073909 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -454.494901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918456 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -124.119 Base-Backbone interact. energy: 1.425 local terms energy: -111.076623 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -31.736 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -576.097675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509639 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.281 local terms energy: -167.053616 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -562.377157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806565 (E_RNA) where: Base-Base interactions energy: -397.541 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.298 local terms energy: -164.967750 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.650 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -559.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.858683 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.157 local terms energy: -162.720016 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.235 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -567.963842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212792 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.685440 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -561.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799414 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.000 local terms energy: -158.319210 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -547.713202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958443 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.002 local terms energy: -156.354249 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.724 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -533.815901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.815901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155845 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.002 local terms energy: -142.517947 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -532.868876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237735 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -149.948 Base-Backbone interact. energy: 0.577 local terms energy: -145.065543 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.029 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -437.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.818693 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -122.943 Base-Backbone interact. energy: 0.181 local terms energy: -111.080397 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -450.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.015846 (E_RNA) where: Base-Base interactions energy: -341.031 where: short stacking energy: -127.992 Base-Backbone interact. energy: 1.908 local terms energy: -114.892663 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -578.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098316 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.001 local terms energy: -171.977822 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -51.555 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -568.594820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108556 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.011 local terms energy: -164.171309 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.730 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -562.874925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407807 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.018 local terms energy: -158.974480 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -554.997490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.997490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251262 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.044 local terms energy: -146.689828 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -556.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031070 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.044 local terms energy: -155.612115 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -537.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.100379 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.041 local terms energy: -148.223361 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -536.145963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417605 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.004 local terms energy: -144.295613 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.899 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493938 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -139.585 Base-Backbone interact. energy: 0.855 local terms energy: -145.013322 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -418.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.923325 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.051 local terms energy: -131.236156 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -446.725942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.725942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.339688 (E_RNA) where: Base-Base interactions energy: -332.276 where: short stacking energy: -122.653 Base-Backbone interact. energy: 2.938 local terms energy: -120.000760 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -571.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526180 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.010 local terms energy: -161.620833 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -567.863610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284611 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.000 local terms energy: -156.967121 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -564.772973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012289 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.004 local terms energy: -167.079890 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.239 (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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -563.190110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449825 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.000 local terms energy: -153.851732 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -548.526300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222919 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.002 local terms energy: -142.222618 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -545.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621367 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.122 local terms energy: -151.626961 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -536.302909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054618 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.001 local terms energy: -145.908010 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -513.421912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.421912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.867023 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -141.681 Base-Backbone interact. energy: 0.474 local terms energy: -135.367653 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.067 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -445.469872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.469872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763731 (E_RNA) where: Base-Base interactions energy: -329.198 where: short stacking energy: -115.565 Base-Backbone interact. energy: 0.545 local terms energy: -122.110829 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -463.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535957 (E_RNA) where: Base-Base interactions energy: -344.226 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.505 local terms energy: -120.804771 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -579.475468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620594 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.000 local terms energy: -169.905426 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.506 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -567.881095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087100 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.994969 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.118 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -566.339698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625937 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.003 local terms energy: -161.593540 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -560.771996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062283 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.458 local terms energy: -153.620772 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.724 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -553.545892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542112 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.043 local terms energy: -161.392826 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -547.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009957 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.004 local terms energy: -156.167591 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -532.780483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092572 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.003 local terms energy: -140.656913 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -534.030940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.030940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.634708 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.004 local terms energy: -148.462572 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -49.250 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -450.786081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.786081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.224509 (E_RNA) where: Base-Base interactions energy: -333.060 where: short stacking energy: -121.081 Base-Backbone interact. energy: 0.625 local terms energy: -121.789382 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -443.466993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.466993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.098429 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -122.106 Base-Backbone interact. energy: 2.037 local terms energy: -122.248022 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -578.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944867 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -162.236957 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -571.671299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851665 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.885306 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -568.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606610 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.012 local terms energy: -160.446202 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -557.843744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242908 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.622565 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -544.225714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.225714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431314 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -146.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.029495 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.949 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: 223 Temperature: 1.150000 Total energy: -543.964150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383379 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.000 local terms energy: -142.423237 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -51.036 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -539.498511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226195 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.007 local terms energy: -148.589226 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -465.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610764 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.200 local terms energy: -125.693130 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -519.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665851 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.002 local terms energy: -143.881617 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -449.702682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.950376 (E_RNA) where: Base-Base interactions energy: -324.223 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.801 local terms energy: -130.926548 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -572.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166323 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.760610 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -587.060254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278257 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -168.052987 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.421 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: 224 Temperature: 1.000000 Total energy: -560.577505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685562 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.242 local terms energy: -153.196079 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -559.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309626 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.004 local terms energy: -159.080474 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -556.376332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839254 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.512128 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -538.630211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374944 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.771698 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -535.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252390 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.018 local terms energy: -154.120354 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.299 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -465.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717542 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.774 local terms energy: -124.663498 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -523.683931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.683931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350906 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.007 local terms energy: -144.264805 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -417.748331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.748331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.315914 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -116.803 Base-Backbone interact. energy: 0.106 local terms energy: -114.455060 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.052 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -576.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052213 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.000 local terms energy: -167.560720 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -568.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249513 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.004 local terms energy: -163.721686 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -565.611876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250760 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.001 local terms energy: -154.976374 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.609 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -561.879087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183149 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -153.853 Base-Backbone interact. energy: 0.282 local terms energy: -161.361309 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -556.897430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245858 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.005 local terms energy: -157.181901 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -526.709457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980683 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.006 local terms energy: -138.079449 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -535.762539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.762539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231017 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.001 local terms energy: -143.249862 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.949 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -535.159230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788706 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.001 local terms energy: -147.220088 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.503 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -460.313161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.313161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.107502 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -127.399 Base-Backbone interact. energy: 1.618 local terms energy: -131.333539 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -440.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.529503 (E_RNA) where: Base-Base interactions energy: -318.170 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.080 local terms energy: -129.278626 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -577.877738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054031 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.826073 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.539 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -571.106950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713514 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.001 local terms energy: -167.925540 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -558.114459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352948 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.289976 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.617 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -562.047015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.047015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571577 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.001 local terms energy: -158.126862 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -543.071703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.071703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562709 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.579 local terms energy: -150.508344 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.065 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: 226 Temperature: 1.150000 Total energy: -526.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050206 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.002 local terms energy: -131.100450 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -46.064 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -536.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100066 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.006 local terms energy: -137.130295 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -533.145479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286144 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.240 local terms energy: -140.628969 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.442 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: 226 Temperature: 1.300000 Total energy: -449.684677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828536 (E_RNA) where: Base-Base interactions energy: -326.169 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.176 local terms energy: -124.483716 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -417.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.068151 (E_RNA) where: Base-Base interactions energy: -293.783 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.645 local terms energy: -125.640555 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -576.154856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532465 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.740841 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -568.657334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169060 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.154888 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -569.205615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466860 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.002 local terms energy: -159.586442 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -558.913025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223394 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.019 local terms energy: -151.799252 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -551.881365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281330 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -158.011 Base-Backbone interact. energy: 1.753 local terms energy: -154.603633 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.924 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486326 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.004 local terms energy: -136.474534 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -532.073700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408722 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.001 local terms energy: -136.157801 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -50.112 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -529.937069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478979 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.241 local terms energy: -143.674889 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -451.863109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.863109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.134844 (E_RNA) where: Base-Base interactions energy: -323.953 where: short stacking energy: -113.740 Base-Backbone interact. energy: -1.869 local terms energy: -127.313811 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -364.695488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211586 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -91.615 Base-Backbone interact. energy: 0.145 local terms energy: -120.324313 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -570.014061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397001 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.016 local terms energy: -148.660101 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.132 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -573.649696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260776 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.001 local terms energy: -167.375745 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -572.585543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.585543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702319 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.003 local terms energy: -156.556754 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -557.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799792 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.014 local terms energy: -165.284102 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -538.901382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379206 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.004 local terms energy: -147.461922 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -562.060423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831790 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.001 local terms energy: -152.247664 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -541.510861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792792 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.438 local terms energy: -148.268830 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.490 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -518.506188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.130343 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.159 local terms energy: -141.716048 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -46.861 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -462.476514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630944 (E_RNA) where: Base-Base interactions energy: -334.573 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.690 local terms energy: -128.368151 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -413.525836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.525836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.764999 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -106.871 Base-Backbone interact. energy: 1.256 local terms energy: -127.103290 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -575.895110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152405 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -159.286388 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -569.926459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413776 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.010 local terms energy: -164.019870 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -563.404490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801414 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.001 local terms energy: -158.992323 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -560.361104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808290 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.004 local terms energy: -155.519580 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -549.384923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665506 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.043 local terms energy: -157.020176 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.410 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -561.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662828 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.000 local terms energy: -162.084958 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.773 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -545.569751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988187 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.004 local terms energy: -151.198842 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -522.882054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.339769 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.005 local terms energy: -137.242519 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -471.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.103590 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -120.590 Base-Backbone interact. energy: -0.960 local terms energy: -137.388381 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 1.807 (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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -427.688220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.688220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541633 (E_RNA) where: Base-Base interactions energy: -307.621 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.053 local terms energy: -122.867614 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -572.646103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893510 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.002 local terms energy: -157.279321 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -573.824160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366541 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.004 local terms energy: -167.956378 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -568.853808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368553 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.000 local terms energy: -162.246687 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -555.726114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899875 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.048 local terms energy: -155.511022 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -548.959482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138639 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.211 local terms energy: -150.068388 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -556.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.569082 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.402 local terms energy: -158.074662 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -51.986 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -543.303422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708765 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -146.481 Base-Backbone interact. energy: -1.111 local terms energy: -152.871384 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.015 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: 230 Temperature: 1.250000 Total energy: -519.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129568 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.011 local terms energy: -140.552925 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -46.929 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -480.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.771569 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.041 local terms energy: -127.811670 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -425.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.795787 (E_RNA) where: Base-Base interactions energy: -323.194 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.172 local terms energy: -107.430320 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -34.491 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -567.806761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238712 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -161.533332 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -568.331513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859972 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.000 local terms energy: -161.038657 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -559.780167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588613 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.001 local terms energy: -157.887897 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -556.566468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000735 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.003 local terms energy: -154.968553 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -537.545816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.545816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062349 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.009 local terms energy: -152.082246 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -539.670621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928063 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.001 local terms energy: -145.611788 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -545.980923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133934 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.158 local terms energy: -147.566818 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.290 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -517.713721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271736 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.404 local terms energy: -140.167028 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.090 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -468.716877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.667375 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.181 local terms energy: -113.713974 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -447.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.693465 (E_RNA) where: Base-Base interactions energy: -327.096 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.104 local terms energy: -122.493389 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -574.430059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945748 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.633 local terms energy: -166.375171 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.427 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -572.923373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963434 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.001 local terms energy: -164.720580 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -565.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367543 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.003 local terms energy: -160.431422 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -565.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364053 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.002 local terms energy: -156.851178 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -545.270279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648140 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -147.966 Base-Backbone interact. energy: 0.773 local terms energy: -145.694488 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -543.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696138 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.004 local terms energy: -147.119326 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -527.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732775 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.002 local terms energy: -151.235909 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -550.985397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064726 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.003 local terms energy: -154.525160 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -432.970426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.970426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.227601 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.703 local terms energy: -117.791915 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 3.257 (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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -451.415459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.415459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.309088 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -125.465 Base-Backbone interact. energy: 1.068 local terms energy: -120.133032 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -582.177415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381201 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.003 local terms energy: -171.940640 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -569.570821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921265 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.003 local terms energy: -166.204397 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -558.435037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819032 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.008 local terms energy: -153.902075 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -559.290938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562570 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.334 local terms energy: -156.512617 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -546.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451996 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.805 local terms energy: -152.858220 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.811 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -544.934213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329177 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.002 local terms energy: -151.422848 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -49.821 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -530.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545453 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.124 local terms energy: -143.822184 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -538.749827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972486 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.001 local terms energy: -152.092964 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.274 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -429.393537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.393537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777342 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.130 local terms energy: -127.743050 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -452.114242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.114242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274942 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.634 local terms energy: -124.687734 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -573.370113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.575205 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.219 local terms energy: -161.415358 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.189 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -567.006896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611472 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.179 local terms energy: -160.338352 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -565.332878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778327 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -155.133 Base-Backbone interact. energy: 0.805 local terms energy: -164.344278 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -558.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447541 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -151.050460 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -569.236851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419471 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -155.913 Base-Backbone interact. energy: 0.105 local terms energy: -158.734441 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.724 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -540.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222865 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.019 local terms energy: -145.660563 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.051 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -538.941285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.335808 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.002 local terms energy: -143.561144 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -513.338459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.338459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.252077 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.100 local terms energy: -148.001091 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -458.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217664 (E_RNA) where: Base-Base interactions energy: -336.051 where: short stacking energy: -118.266 Base-Backbone interact. energy: 0.583 local terms energy: -123.749496 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.588 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -399.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.408621 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.649 local terms energy: -109.954898 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -573.660105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889855 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.002 local terms energy: -157.687885 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -571.402021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785507 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.578 local terms energy: -162.433163 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -564.346288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533955 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.281 local terms energy: -163.876272 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.747 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: 235 Temperature: 1.050000 Total energy: -557.144127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330939 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.002 local terms energy: -153.258242 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -550.628358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735079 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.002 local terms energy: -149.296698 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -551.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610546 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.001 local terms energy: -152.166223 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -534.293673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774405 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.002 local terms energy: -142.786169 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -517.301497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.301497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.698736 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.027 local terms energy: -130.684806 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.844 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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -464.258636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.258636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.587712 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -129.926 Base-Backbone interact. energy: 2.827 local terms energy: -120.384874 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.329 (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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -423.866368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.866368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802380 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -113.264 Base-Backbone interact. energy: 1.865 local terms energy: -112.980468 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -586.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071910 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.199 local terms energy: -177.336252 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -570.238231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836236 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.004 local terms energy: -160.215383 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -52.438 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -562.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906411 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.011 local terms energy: -158.252911 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.229 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -564.900583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197258 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.050 local terms energy: -166.655847 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.460 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: 236 Temperature: 1.100000 Total energy: -560.161723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505571 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.041 local terms energy: -153.585704 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.843 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -545.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922339 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.244 local terms energy: -162.508864 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -536.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223903 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.001 local terms energy: -145.604327 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -510.330833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.330833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.887420 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -131.804 Base-Backbone interact. energy: 0.213 local terms energy: -135.457150 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -462.465982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905018 (E_RNA) where: Base-Base interactions energy: -334.986 where: short stacking energy: -124.911 Base-Backbone interact. energy: 0.664 local terms energy: -132.582848 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.059 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -482.112328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405251 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.013 local terms energy: -127.491961 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -576.864028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993630 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.013 local terms energy: -168.907983 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -570.146221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497614 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.003 local terms energy: -160.256889 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -572.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236736 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.216 local terms energy: -162.542400 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -560.429850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799430 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.002 local terms energy: -162.561011 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -550.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866480 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.594351 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.126 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -550.700045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059421 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.904470 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.731 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -536.289896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356886 (E_RNA) where: Base-Base interactions energy: -391.874 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.002 local terms energy: -144.480855 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.621 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -523.270789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811440 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.013 local terms energy: -146.744319 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -472.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.367547 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -126.279 Base-Backbone interact. energy: 0.783 local terms energy: -125.609471 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -469.379252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.913374 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.995 local terms energy: -133.384128 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -580.895699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398701 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.142 local terms energy: -174.473235 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -53.077 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -578.024035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455412 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.616 local terms energy: -170.227384 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -565.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365233 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.575 local terms energy: -149.190433 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -561.142861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422517 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.011 local terms energy: -164.596376 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -551.432589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766727 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.043 local terms energy: -150.476595 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -541.641944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245728 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.001 local terms energy: -149.226070 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -530.708015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736155 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.799 local terms energy: -145.831896 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -512.298756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.456053 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.015 local terms energy: -135.425745 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -455.647634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.183815 (E_RNA) where: Base-Base interactions energy: -333.744 where: short stacking energy: -124.880 Base-Backbone interact. energy: 1.264 local terms energy: -125.704089 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -435.546224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.546224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.949708 (E_RNA) where: Base-Base interactions energy: -331.081 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.396 local terms energy: -110.472551 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -577.936375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298801 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.211 local terms energy: -160.610347 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.404 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -583.193220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392064 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -152.791 Base-Backbone interact. energy: 0.673 local terms energy: -165.594614 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -568.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366238 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.521 local terms energy: -162.723114 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -568.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333807 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.042 local terms energy: -163.617163 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -545.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127592 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.013 local terms energy: -143.280293 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.574 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -548.638423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.638423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879768 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.001 local terms energy: -149.002412 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -535.772538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.976594 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.003 local terms energy: -151.499748 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -516.553940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838786 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.029 local terms energy: -141.257630 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -457.980326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437017 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -116.596 Base-Backbone interact. energy: 5.032 local terms energy: -126.441103 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -446.359105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.359105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.508834 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.695 local terms energy: -107.894864 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -30.059 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -576.964131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249687 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.237 local terms energy: -164.243818 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.286 (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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -574.473065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874438 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.239 local terms energy: -165.966994 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -562.929596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139725 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.003 local terms energy: -154.725895 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -553.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734951 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.002 local terms energy: -150.277721 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.516 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -546.379223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755856 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.008 local terms energy: -155.331751 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -547.521899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608195 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.003 local terms energy: -154.728323 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.909 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -539.401482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.401482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.616781 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.037 local terms energy: -146.431936 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -524.279291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253361 (E_RNA) where: Base-Base interactions energy: -382.480 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.163 local terms energy: -145.134144 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -455.220866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478337 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -125.621 Base-Backbone interact. energy: 0.764 local terms energy: -117.018519 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -452.187165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000644 (E_RNA) where: Base-Base interactions energy: -334.835 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.105 local terms energy: -118.060028 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -573.815487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249745 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.004 local terms energy: -161.776253 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -575.406613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665943 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.002 local terms energy: -170.323222 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -564.994299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.994299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470496 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.813 local terms energy: -159.009850 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -552.462851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880155 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.335 local terms energy: -155.270988 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -555.727932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403407 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.274599 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -548.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275181 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.450877 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -518.143912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.143912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781636 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.238 local terms energy: -135.752447 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -519.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542248 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.147 local terms energy: -152.711765 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -469.383173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.383173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377664 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.877 local terms energy: -126.716205 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -467.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187848 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -126.159 Base-Backbone interact. energy: 0.125 local terms energy: -135.425686 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 4.042 (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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -569.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495415 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.007 local terms energy: -158.871827 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -571.735808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282613 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.002 local terms energy: -165.547131 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -560.264857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.264857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916907 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.002 local terms energy: -150.911827 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -564.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122224 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -158.086582 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -551.171622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753290 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.021 local terms energy: -153.829863 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.740 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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -540.378522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909778 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.000 local terms energy: -146.763388 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.261 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -536.782717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930632 (E_RNA) where: Base-Base interactions energy: -384.702 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.035 local terms energy: -153.193594 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -523.609509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047969 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.013 local terms energy: -137.541981 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -477.112778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.430569 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -125.961 Base-Backbone interact. energy: 0.426 local terms energy: -132.034240 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -464.078109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.437937 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -118.684 Base-Backbone interact. energy: 0.794 local terms energy: -136.918131 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -576.326253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699812 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -158.969977 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -52.291 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: 243 Temperature: 0.950000 Total energy: -573.477378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686260 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.157 local terms energy: -152.610121 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.445 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -557.015616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781520 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.003 local terms energy: -150.087051 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -571.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225142 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.001 local terms energy: -163.453734 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.955 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -551.733968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820770 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.164 local terms energy: -156.588717 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -547.305830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554714 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.792734 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -48.558 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: 243 Temperature: 1.200000 Total energy: -522.931624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.931624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052069 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.005 local terms energy: -138.162469 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -522.699385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534857 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.215 local terms energy: -131.235266 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.835 (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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -468.417976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.417976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546646 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.228 local terms energy: -119.737462 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -34.604 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -454.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.145679 (E_RNA) where: Base-Base interactions energy: -331.625 where: short stacking energy: -122.256 Base-Backbone interact. energy: 0.873 local terms energy: -125.393809 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -582.838268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077752 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.002 local terms energy: -171.831236 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.920 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: 244 Temperature: 0.950000 Total energy: -565.848927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105948 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.161 local terms energy: -162.577196 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -566.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506262 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.001 local terms energy: -165.676955 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -554.074435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407420 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.005 local terms energy: -160.888911 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -552.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662395 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.000 local terms energy: -156.488189 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -539.227268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716546 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.009 local terms energy: -148.394886 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -538.856160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.780369 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.013 local terms energy: -151.465943 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -517.830858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101010 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.087 local terms energy: -147.591610 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.469 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -444.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.882896 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -125.322 Base-Backbone interact. energy: 2.367 local terms energy: -107.678712 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -479.949304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500752 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -132.000 Base-Backbone interact. energy: 2.753 local terms energy: -135.938850 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -38.148 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -583.239245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331951 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -168.807175 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -572.833080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173210 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.125 local terms energy: -161.700949 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -563.722647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.722647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082081 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.239 local terms energy: -156.810397 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.220641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461686 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.001 local terms energy: -153.993516 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -544.001428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.001428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536095 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.004 local terms energy: -150.671908 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -537.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238045 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.000 local terms energy: -156.078845 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.158 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -526.237650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618671 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.010 local terms energy: -140.846506 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -539.637474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927480 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.003 local terms energy: -145.676851 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -450.760097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.344852 (E_RNA) where: Base-Base interactions energy: -333.723 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.289 local terms energy: -119.333172 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 2.585 (S_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: 245 Temperature: 1.350000 Total energy: -445.923143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.383232 (E_RNA) where: Base-Base interactions energy: -323.874 where: short stacking energy: -121.472 Base-Backbone interact. energy: 0.473 local terms energy: -123.982738 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -33.641 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -578.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631820 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.001 local terms energy: -164.578952 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.537 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -567.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268228 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.003 local terms energy: -162.647347 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -569.955564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456210 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.002 local terms energy: -159.188702 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -550.798216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450981 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.042 local terms energy: -159.136274 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -542.020454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.227539 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.057 local terms energy: -149.221448 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.207 (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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -546.075578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666332 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.000 local terms energy: -159.666174 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -540.424887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607832 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.004 local terms energy: -145.731854 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.864 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -528.671838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131642 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -144.714 Base-Backbone interact. energy: 0.035 local terms energy: -142.421395 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.073 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -461.602645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896989 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.098 local terms energy: -117.886956 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -434.826808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.975290 (E_RNA) where: Base-Base interactions energy: -322.326 where: short stacking energy: -112.871 Base-Backbone interact. energy: 6.855 local terms energy: -120.504892 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -572.375234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581847 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.239 local terms energy: -169.992178 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.003 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -570.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330887 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.001 local terms energy: -161.799034 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -558.689274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930938 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.265 local terms energy: -165.011741 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -555.147942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534980 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.070 local terms energy: -150.596013 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -534.038720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.038720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.731446 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.055 local terms energy: -142.265719 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -537.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065455 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.000 local terms energy: -154.275960 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -533.140634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.140634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499753 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.002 local terms energy: -146.824204 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -464.022435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431601 (E_RNA) where: Base-Base interactions energy: -344.159 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.691 local terms energy: -120.581658 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -36.563 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -522.380133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882674 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.007 local terms energy: -141.087524 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -434.876045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733890 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.270 local terms energy: -114.318215 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 2.858 (S_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: -577.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559809 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.293 local terms energy: -166.623671 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -569.510361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740465 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.003 local terms energy: -159.646126 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -560.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891183 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.016 local terms energy: -150.292149 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -49.257 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -548.150917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973934 (E_RNA) where: Base-Base interactions energy: -399.171 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.018 local terms energy: -149.804551 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -547.576017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857531 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.417 local terms energy: -148.654923 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -552.755239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454737 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.289 local terms energy: -149.477985 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -536.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583490 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.042 local terms energy: -144.267921 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -465.899159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.679625 (E_RNA) where: Base-Base interactions energy: -330.592 where: short stacking energy: -121.040 Base-Backbone interact. energy: -1.749 local terms energy: -136.338773 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -523.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519848 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.576 local terms energy: -137.206380 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -426.414786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.532570 (E_RNA) where: Base-Base interactions energy: -305.264 where: short stacking energy: -111.119 Base-Backbone interact. energy: -1.512 local terms energy: -123.756888 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -575.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175472 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.001 local terms energy: -171.504489 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.588 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -570.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052759 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.000 local terms energy: -166.128470 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -561.396852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761486 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.005 local terms energy: -167.814214 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -555.836942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244936 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.084 local terms energy: -150.518284 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.247 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -557.282634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856256 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.379672 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.417 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -547.350032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.350032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525377 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.002 local terms energy: -151.142151 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -540.850699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383013 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.001 local terms energy: -148.039077 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -540.855521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278987 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.083 local terms energy: -140.829637 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.958 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -439.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655925 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -118.269 Base-Backbone interact. energy: 1.270 local terms energy: -111.952302 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -415.857968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.857968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.605528 (E_RNA) where: Base-Base interactions energy: -300.872 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.004 local terms energy: -118.728980 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -5.919 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -582.984930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319494 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.123 local terms energy: -164.418871 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.504 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -573.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302757 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.003 local terms energy: -164.979480 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.092 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -559.320477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822822 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.000 local terms energy: -162.499909 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -564.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079972 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.578 local terms energy: -157.395491 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -551.282175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729152 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.003 local terms energy: -155.111435 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -542.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471714 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.618616 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -537.081064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765530 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.028 local terms energy: -147.627979 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -539.871142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147661 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.000 local terms energy: -148.832703 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -450.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.502389 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.498 local terms energy: -129.227037 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -416.084532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999649 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.066 local terms energy: -102.799970 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -578.247136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704395 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -170.438039 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -566.805131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909900 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.000 local terms energy: -161.609091 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.273 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -563.147222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.147222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417897 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.313810 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -555.486426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753719 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.125 local terms energy: -155.486152 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.559 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -551.180188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697737 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.168 local terms energy: -153.823841 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -547.340286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200847 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.577 local terms energy: -150.086575 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.444 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: 251 Temperature: 1.200000 Total energy: -543.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413602 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.004 local terms energy: -149.899670 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.958 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -487.170150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.170150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777515 (E_RNA) where: Base-Base interactions energy: -349.743 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.281 local terms energy: -139.753681 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -528.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516381 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -139.362 Base-Backbone interact. energy: 0.264 local terms energy: -147.539961 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -405.545760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.545760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.774931 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -105.144 Base-Backbone interact. energy: 1.550 local terms energy: -120.686802 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -30.877 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -572.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028747 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.853826 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -567.772889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330659 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -166.094224 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.587 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -567.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813556 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.003 local terms energy: -161.890334 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -554.128698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348629 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.000 local terms energy: -162.669838 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -547.985523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.093965 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.001 local terms energy: -149.119777 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.108 (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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -555.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197396 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.280639 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -525.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865210 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.010 local terms energy: -143.313285 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -473.454302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.454302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.271287 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -130.396 Base-Backbone interact. energy: 0.911 local terms energy: -116.741187 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -530.787428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301048 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.004 local terms energy: -133.483241 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -364.986973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.986973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195608 (E_RNA) where: Base-Base interactions energy: -280.018 where: short stacking energy: -99.005 Base-Backbone interact. energy: 0.148 local terms energy: -93.326059 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -579.703726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069285 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.000 local terms energy: -169.802101 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -570.892667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932230 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.011 local terms energy: -159.084608 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -563.043758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105892 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.788 local terms energy: -156.581208 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -559.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783346 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.808997 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -560.896033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069399 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.599710 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -536.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080903 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.002 local terms energy: -141.747186 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -540.826571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.826571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295239 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.004 local terms energy: -152.880281 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -531.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552588 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.047 local terms energy: -147.011980 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.896 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -449.803502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.803502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.953235 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -111.235 Base-Backbone interact. energy: 0.165 local terms energy: -119.959041 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -371.211652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.211652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.343186 (E_RNA) where: Base-Base interactions energy: -286.389 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.637 local terms energy: -101.316957 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -575.694200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769281 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.000 local terms energy: -158.479743 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -572.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947058 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.001 local terms energy: -163.939037 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -566.392834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.618130 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.001 local terms energy: -163.356390 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -561.876323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.077451 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.001 local terms energy: -161.924296 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.654 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -550.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.628518 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.008 local terms energy: -161.961318 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.489 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -540.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459708 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.041 local terms energy: -158.892817 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.777 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -538.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376207 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.001 local terms energy: -148.771275 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -529.087493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.694501 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.001 local terms energy: -152.074504 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.607 (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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -383.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.746338 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.633 local terms energy: -125.259733 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -458.633497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.633497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.290598 (E_RNA) where: Base-Base interactions energy: -343.272 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.124 local terms energy: -122.894614 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -577.897565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.119751 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.001 local terms energy: -170.075836 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -571.515040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160860 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.075 local terms energy: -165.673627 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.762 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -566.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938387 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.004 local terms energy: -157.689625 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -556.963494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.160298 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -159.199 Base-Backbone interact. energy: 0.637 local terms energy: -151.794021 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -552.790494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138264 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.001 local terms energy: -155.642225 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -547.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405953 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.002 local terms energy: -150.656240 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -535.067196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.067196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598241 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.008 local terms energy: -148.660621 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -531.854927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978665 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.002 local terms energy: -149.755673 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -390.864276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.864276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236267 (E_RNA) where: Base-Base interactions energy: -280.500 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.015 local terms energy: -116.720803 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -439.642398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.642398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527065 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.443 local terms energy: -117.344971 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -574.977257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.207320 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.239 local terms energy: -168.644063 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.202 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -573.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794369 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.030 local terms energy: -166.696514 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.393 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -559.912259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260989 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.004 local terms energy: -155.249489 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -553.699861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982753 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.225 local terms energy: -160.486651 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -552.732275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126639 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.001 local terms energy: -152.675449 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -543.542301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.542301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402225 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.312050 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -536.070399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700068 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.001 local terms energy: -143.549001 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -537.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190625 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.005 local terms energy: -140.085028 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -47.188 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -472.686393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404666 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -118.417 Base-Backbone interact. energy: 0.001 local terms energy: -125.837257 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.908 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -369.321033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.996883 (E_RNA) where: Base-Base interactions energy: -270.492 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.147 local terms energy: -110.358817 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -584.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040402 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.000 local terms energy: -166.084586 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -579.681625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712218 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.156 local terms energy: -162.000406 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -572.744011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904148 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.003 local terms energy: -158.637576 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -552.483000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376705 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.813 local terms energy: -149.833466 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -544.565856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.565856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823642 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.018 local terms energy: -156.517271 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.829 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -535.947082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290028 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.007 local terms energy: -144.945984 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -550.681467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834176 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.010 local terms energy: -146.519598 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.458 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -474.840036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.840036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552242 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.940 local terms energy: -130.129588 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -530.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.235904 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.002 local terms energy: -140.855385 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -412.863517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.986976 (E_RNA) where: Base-Base interactions energy: -307.196 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.355 local terms energy: -115.888265 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -582.127394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353822 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.000 local terms energy: -166.216301 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -52.275 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -570.785442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107648 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.001 local terms energy: -167.121155 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.662 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -561.588322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262258 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.611 local terms energy: -161.169828 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -559.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998202 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.042 local terms energy: -159.001054 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -544.728299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087843 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.037 local terms energy: -142.342609 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -542.273691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380851 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.003 local terms energy: -147.941961 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -534.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.679577 (E_RNA) where: Base-Base interactions energy: -384.484 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.001 local terms energy: -151.151112 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -482.961537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.961537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945827 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -131.064 Base-Backbone interact. energy: -1.680 local terms energy: -123.592628 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -522.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107573 (E_RNA) where: Base-Base interactions energy: -381.196 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.002 local terms energy: -141.910349 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.055 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -412.662887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.453439 (E_RNA) where: Base-Base interactions energy: -302.535 where: short stacking energy: -110.149 Base-Backbone interact. energy: 3.228 local terms energy: -119.146351 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -579.957823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180221 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.000 local terms energy: -163.794035 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -564.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541365 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.001 local terms energy: -170.696255 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -561.558611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382038 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.281 local terms energy: -160.582388 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.598 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: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.263948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410883 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.002 local terms energy: -148.562528 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.938 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -550.919857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.358194 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.020 local terms energy: -162.626464 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -542.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.856924 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.001 local terms energy: -156.461604 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -529.256591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.470427 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.557 local terms energy: -140.523892 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -535.259038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722328 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.045 local terms energy: -136.489681 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.605 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -480.563721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.563721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314480 (E_RNA) where: Base-Base interactions energy: -346.157 where: short stacking energy: -122.799 Base-Backbone interact. energy: 1.030 local terms energy: -136.186579 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.334 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -449.775923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.775923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412161 (E_RNA) where: Base-Base interactions energy: -326.430 where: short stacking energy: -125.856 Base-Backbone interact. energy: 0.671 local terms energy: -126.653491 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -578.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417949 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.239 local terms energy: -169.282582 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -574.457765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553385 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.005 local terms energy: -164.145670 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -567.909869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305908 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.002 local terms energy: -162.769842 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.164 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -557.872333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233165 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.240 local terms energy: -155.922492 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -541.060924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585299 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.001 local terms energy: -139.650220 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -537.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055299 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.326 local terms energy: -146.406747 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.858 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -536.185109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698446 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.043 local terms energy: -145.462873 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -513.968311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.585973 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.019 local terms energy: -141.167336 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -469.765165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.317472 (E_RNA) where: Base-Base interactions energy: -347.371 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.763 local terms energy: -123.183572 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -446.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.856266 (E_RNA) where: Base-Base interactions energy: -325.502 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.328 local terms energy: -122.025949 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -577.984621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303968 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.004 local terms energy: -170.033032 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -566.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379232 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.001 local terms energy: -155.377024 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -564.266968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492742 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.015 local terms energy: -153.722312 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.257 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -569.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047437 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.000 local terms energy: -161.334275 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -561.639527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721048 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.007 local terms energy: -161.171565 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.036 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -536.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839309 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.309 local terms energy: -140.920267 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -536.023885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.741129 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.023 local terms energy: -150.178898 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -519.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229668 (E_RNA) where: Base-Base interactions energy: -367.102 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.001 local terms energy: -152.141461 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -463.301631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.487512 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.087 local terms energy: -134.266859 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -38.392 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -448.832991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570442 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -118.969 Base-Backbone interact. energy: 3.653 local terms energy: -135.521773 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -582.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887334 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.002 local terms energy: -176.195947 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -51.505 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -572.531979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774699 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.336743 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -559.265448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567197 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.008 local terms energy: -159.395565 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -565.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327167 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.001 local terms energy: -156.618817 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.250 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: 262 Temperature: 1.100000 Total energy: -560.031555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255793 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.002 local terms energy: -149.349373 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.334 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -541.003776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.003776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498158 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.001 local terms energy: -147.177980 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -539.261125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599457 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.001 local terms energy: -147.441399 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.283 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -525.758954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.758954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299392 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.001 local terms energy: -134.665705 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.561 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -438.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389795 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -122.042 Base-Backbone interact. energy: 0.329 local terms energy: -121.134106 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -450.487463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355427 (E_RNA) where: Base-Base interactions energy: -326.382 where: short stacking energy: -127.576 Base-Backbone interact. energy: 1.321 local terms energy: -131.294818 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -577.324032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666981 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.002 local terms energy: -172.034521 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -52.901 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -572.289573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636230 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.027 local terms energy: -164.943016 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -559.637325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903373 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -150.230490 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -560.436639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848428 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.024 local terms energy: -154.795357 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -543.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.590557 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.240 local terms energy: -147.807419 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.565 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -549.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092739 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -148.281668 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.890 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -533.274789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.631274 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.002 local terms energy: -143.878789 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.688 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: 263 Temperature: 1.250000 Total energy: -533.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574434 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.239 local terms energy: -144.870381 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -441.998353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.998353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.458430 (E_RNA) where: Base-Base interactions energy: -320.771 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.395 local terms energy: -124.292872 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -445.957747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.957747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.225801 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -123.216 Base-Backbone interact. energy: 2.858 local terms energy: -119.329773 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -579.612724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874956 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.238 local terms energy: -170.163421 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -574.764224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987833 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.001 local terms energy: -159.909230 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.910 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -564.967072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266001 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.162 local terms energy: -161.817409 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -558.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322543 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.000 local terms energy: -156.584714 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -540.383850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.492377 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.004 local terms energy: -137.569308 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -559.480196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897154 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.035 local terms energy: -150.264482 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -532.819580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574486 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.006 local terms energy: -151.007454 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -515.380943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.380943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.956555 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.011 local terms energy: -131.192294 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.548 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -474.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606489 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -124.515 Base-Backbone interact. energy: 2.489 local terms energy: -136.660366 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -423.193378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475984 (E_RNA) where: Base-Base interactions energy: -319.175 where: short stacking energy: -112.828 Base-Backbone interact. energy: 0.738 local terms energy: -107.767104 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -579.359893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808537 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.945190 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -571.157484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562595 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.001 local terms energy: -164.180923 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.100 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -562.722195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841150 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.005 local terms energy: -160.400898 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.445 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -566.392437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156912 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.000 local terms energy: -163.137533 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -548.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839385 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.002 local terms energy: -155.299399 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -544.478972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017117 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.158 local terms energy: -148.343452 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -535.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196118 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.077 local terms energy: -143.433237 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -49.555 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -516.423311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.508418 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.001 local terms energy: -134.466696 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -443.902186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.902186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.861402 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.635 local terms energy: -115.228045 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 4.959 (S_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: 265 Temperature: 1.350000 Total energy: -416.632564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.632564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.386696 (E_RNA) where: Base-Base interactions energy: -315.701 where: short stacking energy: -119.391 Base-Backbone interact. energy: 1.547 local terms energy: -112.096614 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -576.290039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431437 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.002 local terms energy: -160.227293 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -563.364530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902356 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -155.367 Base-Backbone interact. energy: 1.376 local terms energy: -159.550282 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -561.710382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031178 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.129 local terms energy: -157.354228 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -556.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753680 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.088192 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.265 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: 266 Temperature: 1.100000 Total energy: -548.534105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782270 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.456 local terms energy: -152.287990 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.257 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -551.092197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247101 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.000 local terms energy: -161.263465 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.526 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -529.058389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.058389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198806 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.060495 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -520.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227883 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.017 local terms energy: -130.712400 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -459.746966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.580287 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.679 local terms energy: -128.336140 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -424.447992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.447992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.821033 (E_RNA) where: Base-Base interactions energy: -314.529 where: short stacking energy: -116.431 Base-Backbone interact. energy: 1.368 local terms energy: -116.610644 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -573.605828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019802 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -159.355789 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -568.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914270 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.321 local terms energy: -166.703372 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -565.158504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385901 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -154.017313 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.771 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -565.052346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231718 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.003 local terms energy: -156.139311 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.611 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -554.658212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423234 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.123 local terms energy: -160.222632 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.936 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: 267 Temperature: 1.150000 Total energy: -546.479718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593320 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.005 local terms energy: -154.620053 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -530.452080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.452080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.698508 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.000 local terms energy: -142.583997 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -530.603099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182145 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.001 local terms energy: -136.503901 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -454.857480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.857480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.966339 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -124.915 Base-Backbone interact. energy: 0.659 local terms energy: -127.606752 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -410.178408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.178408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.658227 (E_RNA) where: Base-Base interactions energy: -296.387 where: short stacking energy: -102.667 Base-Backbone interact. energy: 1.207 local terms energy: -120.478587 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -566.962554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239905 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.053 local terms energy: -165.382402 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -564.882015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978334 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.043 local terms energy: -160.178846 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -559.430858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607870 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.011 local terms energy: -157.197847 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -557.994209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267288 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.003 local terms energy: -147.782960 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -554.177261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349615 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.001 local terms energy: -150.431046 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.632 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -543.594658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658716 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.000 local terms energy: -140.889287 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.151 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -531.423750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.423750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945156 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.002 local terms energy: -140.015064 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -48.066 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -520.003953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.003953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.678344 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.007 local terms energy: -147.578743 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -452.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791020 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -116.313 Base-Backbone interact. energy: 1.723 local terms energy: -131.382148 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -441.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.826973 (E_RNA) where: Base-Base interactions energy: -317.263 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.643 local terms energy: -126.207564 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -38.609 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -575.054544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253374 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.016 local terms energy: -168.512582 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -571.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357221 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.001 local terms energy: -167.394472 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.790 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -565.257888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420885 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.002 local terms energy: -167.084328 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -564.039112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515818 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.000 local terms energy: -160.491049 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.015 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.346349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964627 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.049 local terms energy: -161.520791 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.868 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -542.321796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514195 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.002 local terms energy: -139.041823 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.218 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -533.078136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.465189 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.002 local terms energy: -143.466515 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -524.320792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798770 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.040 local terms energy: -141.101623 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -439.476580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.476580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.420431 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.339 local terms energy: -119.883215 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -444.860314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.000970 (E_RNA) where: Base-Base interactions energy: -331.889 where: short stacking energy: -118.977 Base-Backbone interact. energy: -0.618 local terms energy: -114.493815 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -573.983501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269918 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.020 local terms energy: -160.032551 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -570.749964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207466 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.002 local terms energy: -161.711958 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -567.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108395 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.600425 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -558.785176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108088 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.000 local terms energy: -162.198013 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -540.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059343 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.045 local terms energy: -148.122087 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -547.245671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542878 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.589 local terms energy: -149.080204 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -47.351 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -538.477097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900456 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.001 local terms energy: -149.649845 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -533.850801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.745323 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.063 local terms energy: -145.832840 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -456.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822926 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.964 local terms energy: -127.664364 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -424.962436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.962436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721932 (E_RNA) where: Base-Base interactions energy: -328.323 where: short stacking energy: -128.297 Base-Backbone interact. energy: -1.103 local terms energy: -100.174854 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -575.009297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139699 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.006 local terms energy: -159.978132 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -568.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465849 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.524229 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -52.272 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -564.298429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.403369 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.153955 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -579.894649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989395 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.552466 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.700 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -548.206978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.499167 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.001 local terms energy: -146.520919 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.405 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -541.570946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856850 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.025 local terms energy: -153.557890 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.644 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -526.640922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.081146 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.653 local terms energy: -132.923115 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -531.088149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484530 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.008 local terms energy: -140.819357 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -460.089622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.089622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002506 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.471 local terms energy: -125.360394 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -407.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.649963 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -116.148 Base-Backbone interact. energy: 1.376 local terms energy: -100.671003 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -579.475794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890130 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.299 local terms energy: -173.770133 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -567.609484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920644 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.007 local terms energy: -160.618142 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -565.007064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722222 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.400093 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.627 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -561.448212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753234 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.002 local terms energy: -151.222520 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -556.559414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736334 (E_RNA) where: Base-Base interactions energy: -394.016 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.003 local terms energy: -162.716914 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.204688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434951 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.239 local terms energy: -142.388767 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -539.724632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085616 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.001 local terms energy: -139.138096 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.490 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -526.383639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.383639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957155 (E_RNA) where: Base-Base interactions energy: -377.718 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.005 local terms energy: -149.233612 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -455.569693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.569693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630040 (E_RNA) where: Base-Base interactions energy: -340.765 where: short stacking energy: -120.074 Base-Backbone interact. energy: 3.600 local terms energy: -120.464505 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -427.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.641057 (E_RNA) where: Base-Base interactions energy: -316.860 where: short stacking energy: -121.263 Base-Backbone interact. energy: 0.862 local terms energy: -112.642766 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -572.011122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496649 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.009 local terms energy: -155.363802 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -567.408938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592064 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.035 local terms energy: -159.668012 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -570.316487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670905 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.002 local terms energy: -154.798929 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -559.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869391 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.000 local terms energy: -152.544028 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -544.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.305303 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.002 local terms energy: -151.874205 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.229 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -544.405721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635463 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.005 local terms energy: -144.498480 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -522.263848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092628 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.049 local terms energy: -151.363638 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.474571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.474571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761146 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.032 local terms energy: -141.911663 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -49.608 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -452.544220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.544220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.049646 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -123.086 Base-Backbone interact. energy: 5.750 local terms energy: -134.236654 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -426.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.161625 (E_RNA) where: Base-Base interactions energy: -326.412 where: short stacking energy: -120.078 Base-Backbone interact. energy: 1.479 local terms energy: -103.228675 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -33.692 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -568.488514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843242 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.013 local terms energy: -168.684217 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -575.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808909 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.003 local terms energy: -163.030609 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -556.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.338155 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.005 local terms energy: -157.762332 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.712 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -550.560172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883462 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.000 local terms energy: -159.252171 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -539.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067377 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.002 local terms energy: -149.573884 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -49.299 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: 274 Temperature: 1.150000 Total energy: -547.692503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156674 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.001 local terms energy: -153.589788 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -49.814 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -526.970972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727901 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.255 local terms energy: -141.387154 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -525.418737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776605 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.160 local terms energy: -138.700354 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -46.810 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -455.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029153 (E_RNA) where: Base-Base interactions energy: -331.958 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.082 local terms energy: -126.989936 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -412.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.701248 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -110.176 Base-Backbone interact. energy: 0.777 local terms energy: -110.599803 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -564.857666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477645 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.079 local terms energy: -160.726725 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -564.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907784 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.002 local terms energy: -163.174232 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.137 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -558.985818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904131 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.000 local terms energy: -161.033051 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -558.243839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799258 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.003 local terms energy: -154.752398 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -540.561371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487597 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.004 local terms energy: -148.834121 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -538.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295796 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.121 local terms energy: -146.969610 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.339 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -556.733262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.103373 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.179431 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -522.421872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.752398 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.032 local terms energy: -142.370379 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -49.970 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -446.375728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304761 (E_RNA) where: Base-Base interactions energy: -337.192 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.554 local terms energy: -110.666054 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -415.779690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.779690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.260696 (E_RNA) where: Base-Base interactions energy: -309.990 where: short stacking energy: -112.938 Base-Backbone interact. energy: 3.267 local terms energy: -113.848472 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -569.933919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206991 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.280 local terms energy: -169.686096 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -562.737216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645551 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.662 local terms energy: -164.289096 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -49.552 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -560.349546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524005 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -153.720 Base-Backbone interact. energy: 0.305 local terms energy: -158.606936 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.462 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -548.747065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946874 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.008 local terms energy: -152.587520 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.957 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -553.287791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.287791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944872 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.001 local terms energy: -158.141555 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -530.273744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810121 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.006 local terms energy: -141.094580 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.403 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -534.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586839 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.003 local terms energy: -146.842907 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -532.260459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899329 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.002 local terms energy: -132.546956 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.752 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -460.739673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.075208 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.577 local terms energy: -119.336493 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -428.380299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.199654 (E_RNA) where: Base-Base interactions energy: -325.940 where: short stacking energy: -114.397 Base-Backbone interact. energy: -2.176 local terms energy: -109.083174 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -574.940486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408719 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.807508 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -584.327372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553583 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.004 local terms energy: -172.053273 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -541.037304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.037304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743780 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.022 local terms energy: -150.783399 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -562.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.144112 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.001 local terms energy: -158.927805 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -549.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383415 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.292 local terms energy: -152.611859 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -46.972 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -547.003433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121198 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.261 local terms energy: -148.490203 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.344 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -514.079957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582672 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.158 local terms energy: -142.112293 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -542.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878662 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.001 local terms energy: -153.289224 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -457.563344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.563344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965901 (E_RNA) where: Base-Base interactions energy: -331.046 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.350 local terms energy: -130.790546 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -448.546523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.546523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.507269 (E_RNA) where: Base-Base interactions energy: -337.827 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.899 local terms energy: -113.782230 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -585.441288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811941 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.005 local terms energy: -166.303833 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -571.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742607 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.582157 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -566.745431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990210 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.015 local terms energy: -166.406040 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -548.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470210 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.000 local terms energy: -152.973674 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -560.903705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487574 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.290 local terms energy: -156.838847 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -549.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423901 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.175 local terms energy: -148.143631 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.374 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -535.427944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.207188 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.000 local terms energy: -150.734823 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -506.101903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.495103 (E_RNA) where: Base-Base interactions energy: -374.384 where: short stacking energy: -135.145 Base-Backbone interact. energy: -0.261 local terms energy: -131.849782 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -45.359 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -487.365729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.253816 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -130.249 Base-Backbone interact. energy: 3.146 local terms energy: -120.926437 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -440.537470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.537470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879937 (E_RNA) where: Base-Base interactions energy: -330.407 where: short stacking energy: -120.439 Base-Backbone interact. energy: 1.426 local terms energy: -112.899204 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -572.575895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.575895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324713 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.004 local terms energy: -160.809585 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -569.290476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457118 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.366608 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -572.665960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247502 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.001 local terms energy: -165.344010 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -550.487706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689391 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.164 local terms energy: -151.519577 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -547.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484457 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.000 local terms energy: -154.979966 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -544.641626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477974 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.214 local terms energy: -151.428415 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -538.765172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.765172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157681 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.281 local terms energy: -147.151239 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.640 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: 279 Temperature: 1.250000 Total energy: -529.727874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235834 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.001 local terms energy: -145.749916 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -467.483781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.483781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.628972 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -139.536 Base-Backbone interact. energy: 0.426 local terms energy: -113.491208 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -463.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.202152 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -126.635 Base-Backbone interact. energy: 1.843 local terms energy: -116.241864 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -582.646288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040306 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.003 local terms energy: -170.250356 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -568.294153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859352 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.004 local terms energy: -159.122063 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.622 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -557.451133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578116 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.003 local terms energy: -152.942174 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -556.202735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517714 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.000 local terms energy: -156.263279 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -52.241 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -546.380089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588749 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.199 local terms energy: -149.730608 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -537.189542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702154 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.001 local terms energy: -138.617924 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -539.715426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087480 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.042 local terms energy: -136.981145 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -527.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.861790 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.001 local terms energy: -149.316728 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.254 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -489.583075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.583075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697760 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.903 local terms energy: -132.632978 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -438.035507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.715387 (E_RNA) where: Base-Base interactions energy: -316.238 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.214 local terms energy: -124.262638 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -575.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342099 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.000 local terms energy: -168.049512 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -560.651405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358152 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.001 local terms energy: -161.950585 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -559.559585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371168 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.609193 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -557.860155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378847 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.216 local terms energy: -158.696649 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.899 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -558.423581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808567 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.046 local terms energy: -159.195966 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.385 (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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -553.932203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526761 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.001 local terms energy: -144.619268 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.804219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519697 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.001 local terms energy: -144.490090 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.087 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -525.581293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003701 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.001 local terms energy: -145.161095 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.810 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -480.351416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441912 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -125.841 Base-Backbone interact. energy: -1.303 local terms energy: -131.290637 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 2.090 (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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -446.372012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464181 (E_RNA) where: Base-Base interactions energy: -328.534 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.458 local terms energy: -123.471527 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -573.379271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661036 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.212 local terms energy: -162.214544 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -578.134247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287926 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.126 local terms energy: -165.654678 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -570.747100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212864 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.004 local terms energy: -166.435109 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -561.843913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104099 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.240 local terms energy: -157.119138 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -553.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195725 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.002 local terms energy: -157.484147 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -545.828411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219453 (E_RNA) where: Base-Base interactions energy: -396.655 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.053 local terms energy: -149.511714 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.189 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -535.348190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.348190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081459 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.031 local terms energy: -159.209736 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -525.199752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.463814 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.211 local terms energy: -138.179845 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.965 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -485.636697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357639 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.857 local terms energy: -116.739100 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.191 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -434.330399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.330399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.054229 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -111.987 Base-Backbone interact. energy: 0.569 local terms energy: -123.785530 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -570.083364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339967 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.002 local terms energy: -164.615119 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -567.786675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111767 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.000 local terms energy: -158.298484 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -565.412997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768862 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.004 local terms energy: -156.022990 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.356 (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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -554.509151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301104 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.003 local terms energy: -160.433007 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -553.422107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.717574 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.123 local terms energy: -149.500555 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -541.882246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975451 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.126 local terms energy: -145.035277 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -538.259931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631796 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.001 local terms energy: -144.355967 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.142 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -521.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.874930 (E_RNA) where: Base-Base interactions energy: -387.089 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.002 local terms energy: -134.783694 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -44.981 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -478.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631803 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -122.797 Base-Backbone interact. energy: 1.474 local terms energy: -130.455713 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -41.341 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -458.830999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.177400 (E_RNA) where: Base-Base interactions energy: -331.517 where: short stacking energy: -112.855 Base-Backbone interact. energy: 1.056 local terms energy: -129.715891 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -574.536635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762699 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.041 local terms energy: -164.725475 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -572.347023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559388 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.005 local terms energy: -166.690168 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -570.591707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961376 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.238 local terms energy: -159.708726 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -560.557230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902925 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.713708 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -550.022693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287684 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.000 local terms energy: -155.930243 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -46.949 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -547.687547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166558 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.001 local terms energy: -139.214038 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -513.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683995 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.044 local terms energy: -127.252629 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -517.548520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.548520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754703 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.003 local terms energy: -138.529290 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -44.033 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -461.590728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.590728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848366 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.902 local terms energy: -108.436216 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -462.414834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868801 (E_RNA) where: Base-Base interactions energy: -352.260 where: short stacking energy: -129.871 Base-Backbone interact. energy: 0.952 local terms energy: -112.560782 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -577.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069980 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.003 local terms energy: -165.940801 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -577.177159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.177159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521031 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.122 local terms energy: -162.641408 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -559.431200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680021 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.336065 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.004 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -560.770532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519727 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.248 local terms energy: -160.396525 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -556.093626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859817 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.003 local terms energy: -156.499743 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -542.366223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.366223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.908870 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.280 local terms energy: -149.474086 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -534.726420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870184 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.000 local terms energy: -139.771085 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -522.307562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.307562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952673 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.010 local terms energy: -143.693519 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.833 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -441.906696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.906696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.515314 (E_RNA) where: Base-Base interactions energy: -329.169 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.212 local terms energy: -116.134604 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -474.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.743489 (E_RNA) where: Base-Base interactions energy: -343.002 where: short stacking energy: -121.187 Base-Backbone interact. energy: 1.848 local terms energy: -134.589945 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -577.140035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467363 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -153.447 Base-Backbone interact. energy: 0.106 local terms energy: -171.736707 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.055 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -572.278135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577102 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.557030 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832326 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.000 local terms energy: -165.211154 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -554.444328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640841 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.004 local terms energy: -146.518411 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.378 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.174838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442665 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.001 local terms energy: -148.971933 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.512 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -541.232349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.495422 (E_RNA) where: Base-Base interactions energy: -400.818 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.004 local terms energy: -140.673791 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -526.934247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452157 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.001 local terms energy: -143.712985 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -49.567 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -522.288909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.836746 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.241 local terms energy: -139.541861 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -46.237 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: 286 Temperature: 1.300000 Total energy: -478.157654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.157654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800055 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.866 local terms energy: -116.756544 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -445.708987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.102660 (E_RNA) where: Base-Base interactions energy: -329.640 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.056 local terms energy: -117.407379 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -571.464599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682617 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.092 local terms energy: -157.138752 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.034 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -575.465744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898174 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.015 local terms energy: -161.501881 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.250 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -571.332151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853501 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.000 local terms energy: -160.698048 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -558.809354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112793 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.006 local terms energy: -157.369732 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.358 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -559.631083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830116 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.156 local terms energy: -162.464869 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -543.070012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354419 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.002 local terms energy: -140.395327 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -532.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.523401 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.001 local terms energy: -147.154349 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -524.027533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.027533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075808 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.007 local terms energy: -141.434175 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -49.854 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -479.364680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.364680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.963105 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -127.446 Base-Backbone interact. energy: 0.872 local terms energy: -128.787433 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -391.434148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.434148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.725738 (E_RNA) where: Base-Base interactions energy: -289.167 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.466 local terms energy: -111.092992 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -577.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671240 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.000 local terms energy: -168.118608 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.848 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -568.561282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975536 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -155.584 Base-Backbone interact. energy: 0.378 local terms energy: -165.730896 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -570.238210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519550 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -164.348953 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -549.614158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774360 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.247726 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.886 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -551.945132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.945132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182452 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.002 local terms energy: -144.441624 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.962 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -535.577084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933933 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.002 local terms energy: -144.082647 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.281 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: 288 Temperature: 1.200000 Total energy: -540.088187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841299 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.002 local terms energy: -147.763141 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -515.152889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.854999 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.004 local terms energy: -133.754142 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -469.924427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.545797 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -133.405 Base-Backbone interact. energy: 5.828 local terms energy: -118.348266 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -387.174541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.174541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172706 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -100.704 Base-Backbone interact. energy: 0.094 local terms energy: -117.046326 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 6.998 (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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -577.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586164 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.001 local terms energy: -170.388810 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.704 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -575.724814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147010 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.631 local terms energy: -166.837242 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -565.255102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827349 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.001 local terms energy: -159.097336 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.952 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -555.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235729 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -149.486007 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -546.799723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.226153 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.001 local terms energy: -141.983216 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -540.027846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.027846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441725 (E_RNA) where: Base-Base interactions energy: -392.427 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.651 local terms energy: -147.363006 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.082750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240967 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.028 local terms energy: -136.643988 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.631 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -530.130629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232109 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.006 local terms energy: -141.823321 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -481.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.851654 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -136.754 Base-Backbone interact. energy: 0.203 local terms energy: -128.029827 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -375.280757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957992 (E_RNA) where: Base-Base interactions energy: -277.796 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.427 local terms energy: -103.735116 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -576.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307737 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.001 local terms energy: -169.626674 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.725 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -563.674240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196466 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.166 local terms energy: -163.580171 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -567.974807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055770 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.001 local terms energy: -162.790832 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.479 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -568.600039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748047 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.001 local terms energy: -164.283389 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.987 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -551.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191957 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.002 local terms energy: -155.533473 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.053 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -544.908517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112224 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.001 local terms energy: -151.486159 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.678 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -534.033515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774513 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.002 local terms energy: -138.048451 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -525.293940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664767 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.023 local terms energy: -141.557436 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.716 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: 290 Temperature: 1.300000 Total energy: -462.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332785 (E_RNA) where: Base-Base interactions energy: -336.160 where: short stacking energy: -122.878 Base-Backbone interact. energy: 2.895 local terms energy: -135.068409 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -469.521205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.721525 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.013 local terms energy: -121.481370 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -576.348810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618397 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.002 local terms energy: -167.207390 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -575.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759484 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.001 local terms energy: -162.350779 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.410 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.872160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016477 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.591 local terms energy: -148.474182 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -580.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726324 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -159.416603 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -553.608017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037320 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.000 local terms energy: -159.064080 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -552.892211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308106 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.000 local terms energy: -159.340573 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.480 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -533.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706052 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.012 local terms energy: -144.692897 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -535.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.782696 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.001 local terms energy: -143.283805 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.441 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -464.300621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279482 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -124.527 Base-Backbone interact. energy: 1.425 local terms energy: -122.427546 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -459.379645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.041615 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -121.734 Base-Backbone interact. energy: 0.417 local terms energy: -114.849937 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.927591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422928 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.632 local terms energy: -167.876288 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -568.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572236 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.011 local terms energy: -153.567494 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -569.225024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639640 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.002 local terms energy: -165.493958 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -554.392142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739491 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.003 local terms energy: -156.877137 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -555.819085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587526 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.006 local terms energy: -155.922418 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -50.483 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -543.459383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.879965 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.175 local terms energy: -144.664278 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -534.080466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.080466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389554 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.125 local terms energy: -145.087332 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -527.350336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504324 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.031 local terms energy: -138.534876 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.951 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -489.657213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.657213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364658 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -134.898 Base-Backbone interact. energy: 1.768 local terms energy: -120.987384 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -450.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151568 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -119.401 Base-Backbone interact. energy: -3.221 local terms energy: -126.645544 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -577.081645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299377 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.005 local terms energy: -164.063055 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -566.355524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624041 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.031 local terms energy: -164.174528 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.336 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: 293 Temperature: 1.000000 Total energy: -568.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979692 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.711679 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.733 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: 293 Temperature: 1.050000 Total energy: -557.960548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074335 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.575 local terms energy: -157.933940 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.795 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -551.335805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712300 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.041 local terms energy: -147.095839 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -551.564683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931021 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.289 local terms energy: -163.654481 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -534.950155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511065 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.001 local terms energy: -135.742971 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -47.098 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -499.762699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413616 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -122.623 Base-Backbone interact. energy: 1.079 local terms energy: -142.561462 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -509.748883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.748883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585668 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.048 local terms energy: -124.732606 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -475.179602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.179602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.088539 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -129.740 Base-Backbone interact. energy: -1.771 local terms energy: -128.718207 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 7.909 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -577.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723994 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.004 local terms energy: -163.213822 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -558.521471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860791 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.181 local terms energy: -153.640497 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764508 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.000 local terms energy: -161.048315 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -562.362014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748627 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.016 local terms energy: -157.612479 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -552.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412367 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.122 local terms energy: -149.520237 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -546.999318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471104 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.001 local terms energy: -153.230359 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.266 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -511.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.065084 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -144.442 Base-Backbone interact. energy: -1.103 local terms energy: -132.843597 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -531.353825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727470 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.157 local terms energy: -143.164130 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -44.961 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -504.966213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313843 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -139.240 Base-Backbone interact. energy: 2.173 local terms energy: -136.887745 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -46.086 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -469.533118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274582 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -125.851 Base-Backbone interact. energy: 0.054 local terms energy: -127.599089 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -580.599803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968803 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.042 local terms energy: -156.092687 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -51.410 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -570.791526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119530 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.123 local terms energy: -162.178334 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -563.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536632 (E_RNA) where: Base-Base interactions energy: -415.040 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.003 local terms energy: -149.262256 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -549.345614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447233 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.122 local terms energy: -143.402852 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -558.039422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497782 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.001 local terms energy: -153.598359 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -546.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329889 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.283 local terms energy: -153.769966 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.149462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843600 (E_RNA) where: Base-Base interactions energy: -364.640 where: short stacking energy: -133.815 Base-Backbone interact. energy: 1.339 local terms energy: -142.542443 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -523.164455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.164455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046994 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.592 local terms energy: -139.001560 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -520.608964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586525 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.018 local terms energy: -138.949960 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -462.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320636 (E_RNA) where: Base-Base interactions energy: -343.728 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.282 local terms energy: -121.310765 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -578.432757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782765 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -168.653230 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.545 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -575.160155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314166 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.001 local terms energy: -162.393380 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.656 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: 296 Temperature: 1.000000 Total energy: -563.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152434 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.002 local terms energy: -157.557733 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -563.239428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712573 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.588 local terms energy: -157.253833 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -551.927636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.927636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.440643 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.123 local terms energy: -152.858812 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -541.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029646 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.588 local terms energy: -153.069098 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.939 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -518.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041306 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.047 local terms energy: -143.047500 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -489.531074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.531074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.885810 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -120.588 Base-Backbone interact. energy: 0.299 local terms energy: -134.186110 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -519.679947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.679947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.072336 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.051 local terms energy: -136.168036 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.531 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -473.130415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.130415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.351542 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -135.127 Base-Backbone interact. energy: 1.941 local terms energy: -128.212283 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -575.140563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.140563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313742 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.249 local terms energy: -164.666132 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -568.290596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584462 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.273196 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.389 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: 297 Temperature: 1.000000 Total energy: -572.842081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.176838 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.002 local terms energy: -162.157524 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -563.279425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559175 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.041 local terms energy: -162.566522 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -547.151288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561162 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.049 local terms energy: -151.334081 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -524.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.301997 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.007 local terms energy: -145.117319 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -536.117150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480407 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.001 local terms energy: -148.581854 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -523.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167052 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.010 local terms energy: -142.449900 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -49.820 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -478.359280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.359280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.292899 (E_RNA) where: Base-Base interactions energy: -349.294 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.445 local terms energy: -129.553634 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -467.459295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029839 (E_RNA) where: Base-Base interactions energy: -341.541 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.890 local terms energy: -127.598830 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -582.205495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773867 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.000 local terms energy: -172.467221 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -51.577 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.078611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.575669 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.826 local terms energy: -162.150897 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -53.219 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: 298 Temperature: 1.000000 Total energy: -572.467678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686741 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.172 local terms energy: -164.741471 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.336 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -552.754194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996858 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.289 local terms energy: -146.963531 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -553.344231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651478 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.017 local terms energy: -147.105536 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.467 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -526.559510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.923856 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.002 local terms energy: -136.176722 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -538.861828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.861828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175083 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.909 local terms energy: -139.986065 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -528.105511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225440 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.003 local terms energy: -144.313768 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.838 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -453.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.778642 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.124 local terms energy: -121.524772 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 1.133 (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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.516443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.693509 (E_RNA) where: Base-Base interactions energy: -349.192 where: short stacking energy: -129.164 Base-Backbone interact. energy: -2.374 local terms energy: -127.127006 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -580.916578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412048 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.003 local terms energy: -166.829971 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.295 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -571.268080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497324 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.000 local terms energy: -159.082316 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -48.763 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -570.432057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248200 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.168 local terms energy: -168.847397 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -555.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122301 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.044 local terms energy: -153.811229 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -551.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836858 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.282709 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.414 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -546.160272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400296 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.637 local terms energy: -145.818566 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -52.647 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -532.983114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.983114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452959 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.001 local terms energy: -138.918369 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -529.482289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149507 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.001 local terms energy: -139.284541 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -468.288447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.288447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243477 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.863 local terms energy: -115.256236 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -37.726 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -468.554763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.723009 (E_RNA) where: Base-Base interactions energy: -350.792 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.794 local terms energy: -118.137077 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -582.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218599 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.004 local terms energy: -176.976691 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -52.023 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: 300 Temperature: 0.950000 Total energy: -571.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569182 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.000 local terms energy: -157.883198 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -553.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952154 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -153.113 Base-Backbone interact. energy: 0.629 local terms energy: -161.536902 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856615 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.002 local terms energy: -158.386261 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -551.550935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982230 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.005 local terms energy: -145.443624 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -549.780914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288931 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.004 local terms energy: -150.330362 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -525.776739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963706 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.002 local terms energy: -136.318667 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -536.288421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766104 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.001 local terms energy: -142.528235 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.118 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -477.222017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.222017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.042944 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -130.997 Base-Backbone interact. energy: 1.480 local terms energy: -124.756198 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.458 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -473.515147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.335625 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.282 local terms energy: -125.952613 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.913 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -579.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838285 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.124 local terms energy: -164.815348 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -565.111709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622168 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.042 local terms energy: -162.694448 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -563.600244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453102 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.008 local terms energy: -163.706627 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -567.489437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689853 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.002 local terms energy: -161.147702 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.145 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: 301 Temperature: 1.100000 Total energy: -547.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246466 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.925 local terms energy: -151.210654 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -541.120891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531568 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -145.507 Base-Backbone interact. energy: 0.516 local terms energy: -149.373894 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748459 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.002 local terms energy: -164.111266 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -530.955168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.955168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325302 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.296 local terms energy: -142.987848 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -468.995367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.793192 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.411 local terms energy: -123.066693 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -467.687005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.135984 (E_RNA) where: Base-Base interactions energy: -349.401 where: short stacking energy: -130.332 Base-Backbone interact. energy: -1.391 local terms energy: -118.344318 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.840 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -577.484068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607947 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.001 local terms energy: -163.009259 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -573.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933969 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.156 local terms energy: -164.089636 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -566.455180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756306 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.535375 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.828 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: 302 Temperature: 1.050000 Total energy: -567.704923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.704923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.773080 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.070731 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -559.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152708 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.823524 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -52.547 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -545.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446036 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.003 local terms energy: -152.225987 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -525.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464028 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.158 local terms energy: -138.654712 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -539.307026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.307026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692717 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.280 local terms energy: -142.367905 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -475.051260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254179 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -122.965 Base-Backbone interact. energy: -1.386 local terms energy: -126.714664 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -460.771411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.771411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276210 (E_RNA) where: Base-Base interactions energy: -342.058 where: short stacking energy: -122.108 Base-Backbone interact. energy: -1.665 local terms energy: -118.553145 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -573.373370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483433 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.001 local terms energy: -162.199567 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -577.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056418 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.000 local terms energy: -168.310608 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.004 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.899740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160086 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.157 local terms energy: -162.038486 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -555.963334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322166 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.539 local terms energy: -159.421934 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.006 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -553.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775480 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.003 local terms energy: -151.393346 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -551.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.643231 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.063 local terms energy: -153.590080 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -535.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986573 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.295 local terms energy: -147.307906 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -533.236886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858142 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.173 local terms energy: -148.552641 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -494.604986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572616 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.626 local terms energy: -136.437186 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -450.824820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.824820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.431295 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.083 local terms energy: -129.680591 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -579.268387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476571 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -155.640 Base-Backbone interact. energy: 0.132 local terms energy: -164.958620 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.593 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -576.998124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272919 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.962882 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -558.576955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111171 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.002 local terms energy: -153.340613 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.477 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -553.459609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516466 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.004 local terms energy: -156.751225 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -542.581181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773938 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.028 local terms energy: -152.558101 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -544.184878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771663 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.015 local terms energy: -156.910100 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -540.857476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.857476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242387 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.002 local terms energy: -150.740802 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -529.455393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.001608 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.003 local terms energy: -144.753198 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -473.574850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.574850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.566852 (E_RNA) where: Base-Base interactions energy: -347.138 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.038 local terms energy: -128.390672 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -460.025380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.721973 (E_RNA) where: Base-Base interactions energy: -330.692 where: short stacking energy: -120.304 Base-Backbone interact. energy: -1.826 local terms energy: -132.204544 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -577.258545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366531 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.041 local terms energy: -159.380093 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -568.240797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314701 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -154.807222 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -562.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892276 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -158.472306 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -559.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403518 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.001 local terms energy: -162.417263 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -546.309862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995695 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.577 local terms energy: -155.929313 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -534.636230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799882 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.002 local terms energy: -140.031592 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.884 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -531.780973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.048061 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.002 local terms energy: -149.991710 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -528.372714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518664 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.003 local terms energy: -130.328935 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.864 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -478.726567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.418651 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -128.894 Base-Backbone interact. energy: 1.207 local terms energy: -124.540008 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -40.443 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -445.732358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.732358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745377 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.716 local terms energy: -124.962322 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 4.013 (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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -574.633239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861821 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.001 local terms energy: -163.230409 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -578.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895781 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.770388 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.908 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -562.830351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530198 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.575 local terms energy: -161.676546 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -48.484 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -563.500461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887058 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.002 local terms energy: -154.284893 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.387 (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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -554.454515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691522 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.165 local terms energy: -146.622807 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.700 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -550.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069872 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.001 local terms energy: -150.100989 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -539.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048606 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.000 local terms energy: -144.535437 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -532.942488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206065 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.010 local terms energy: -142.273561 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.483 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -479.507023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.507023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.725802 (E_RNA) where: Base-Base interactions energy: -348.776 where: short stacking energy: -128.441 Base-Backbone interact. energy: -2.196 local terms energy: -129.753760 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -468.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810135 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -120.179 Base-Backbone interact. energy: 2.635 local terms energy: -124.596167 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -579.556285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826229 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.965380 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.132 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -569.205595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424412 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.212 local terms energy: -155.907104 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.219 (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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -566.401309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617507 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -171.377560 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.336 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -553.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212638 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.007 local terms energy: -151.823664 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -549.307171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663804 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.002 local terms energy: -159.106545 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.503 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -544.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690401 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.157 local terms energy: -156.803298 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.779 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -536.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667069 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.043 local terms energy: -149.271878 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -47.291 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -523.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.641648 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.003 local terms energy: -127.248049 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -47.528 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -494.019332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.019332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818823 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.861 local terms energy: -133.617975 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -490.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425016 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.652 local terms energy: -131.022777 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.935 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -583.437718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631583 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.000 local terms energy: -169.948030 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -571.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481653 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.837502 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -559.661803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157322 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.156 local terms energy: -160.863641 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -556.912958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315178 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.001 local terms energy: -157.821221 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -51.587 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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -550.093293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365446 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.002 local terms energy: -151.746625 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.241 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: 308 Temperature: 1.150000 Total energy: -544.454825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738101 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.005 local terms energy: -150.574528 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -539.272221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618070 (E_RNA) where: Base-Base interactions energy: -394.770 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.001 local terms energy: -144.846739 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -523.359645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942741 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.636 local terms energy: -149.416675 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -472.117216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.117216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.291903 (E_RNA) where: Base-Base interactions energy: -335.975 where: short stacking energy: -117.433 Base-Backbone interact. energy: -3.151 local terms energy: -135.165319 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -481.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.185289 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.920 local terms energy: -134.200772 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.075 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -576.246581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399437 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.239 local terms energy: -159.572201 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -569.799220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011802 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.167 local terms energy: -164.684356 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.270 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -556.154722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555926 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.000 local terms energy: -159.880735 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -562.390584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958896 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.000 local terms energy: -160.906171 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -548.027189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683484 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.002 local terms energy: -150.966318 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -543.044736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.044736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353097 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.003 local terms energy: -148.175657 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -542.348797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114513 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.073 local terms energy: -154.702362 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -519.601127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.601127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302698 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.026 local terms energy: -142.048236 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -484.987232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572893 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -130.045 Base-Backbone interact. energy: -1.389 local terms energy: -128.699020 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -469.828640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.682173 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.126 local terms energy: -121.384287 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -575.580849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747920 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.125 local terms energy: -165.244794 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.481 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -575.736409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916391 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.000 local terms energy: -159.526751 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -570.300947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762829 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.000 local terms energy: -165.468016 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.462 (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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -559.402469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772868 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.000 local terms energy: -156.587693 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -551.044693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.044693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159592 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.022 local terms energy: -153.148590 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.709 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: 310 Temperature: 1.150000 Total energy: -526.637378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273453 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.007 local terms energy: -145.014958 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -531.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909053 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.013 local terms energy: -145.235869 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -532.401146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767201 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -151.904 Base-Backbone interact. energy: 0.588 local terms energy: -140.778546 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -466.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646139 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -122.543 Base-Backbone interact. energy: 0.436 local terms energy: -124.279506 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -450.775808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.775808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.479781 (E_RNA) where: Base-Base interactions energy: -324.284 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.545 local terms energy: -133.651632 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -581.285461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479767 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.041 local terms energy: -166.579500 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -574.378112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645644 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.000 local terms energy: -161.116873 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.159 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: 311 Temperature: 1.000000 Total energy: -569.758037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131664 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.017 local terms energy: -156.670012 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -558.330669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505766 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.001 local terms energy: -167.634411 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -53.058 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -541.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.087603 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.001 local terms energy: -148.529383 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -532.613577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.910549 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.052 local terms energy: -145.071833 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.297 (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: 311 Temperature: 1.200000 Total energy: -535.852175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.852175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157563 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.245 local terms energy: -141.767676 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -45.711 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -475.008724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.008724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758095 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -128.123 Base-Backbone interact. energy: 0.069 local terms energy: -120.343616 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -37.490 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -527.193208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.193208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908499 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.009 local terms energy: -143.449326 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -470.915853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.915853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.563432 (E_RNA) where: Base-Base interactions energy: -345.283 where: short stacking energy: -127.926 Base-Backbone interact. energy: 0.539 local terms energy: -128.819056 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -580.274798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673386 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.123 local terms energy: -162.793675 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.526 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -570.694496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933581 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.289 local terms energy: -159.885552 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -561.836459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967667 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.124 local terms energy: -153.623715 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -557.327845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726501 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.044 local terms energy: -158.420143 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -548.954774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.954774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284148 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.005 local terms energy: -144.816206 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -543.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198973 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.048 local terms energy: -151.446389 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -543.364337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.364337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830361 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.002 local terms energy: -142.896147 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -498.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.165823 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -123.514 Base-Backbone interact. energy: 2.012 local terms energy: -147.970293 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -523.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059409 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.006 local terms energy: -143.792872 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.546 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -436.087585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.715676 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -118.927 Base-Backbone interact. energy: 1.705 local terms energy: -110.755276 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -577.973637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227735 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.005 local terms energy: -166.373942 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.830 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -568.449154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.449154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921469 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.003 local terms energy: -162.360887 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.523 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -566.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901743 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.010 local terms energy: -161.711191 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.976 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -554.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319285 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.574030 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.399 (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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -548.744948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295198 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -151.717 Base-Backbone interact. energy: 0.958 local terms energy: -149.453388 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -540.982013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183613 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.128 local terms energy: -142.043491 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.241 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: 313 Temperature: 1.200000 Total energy: -536.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830382 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.184 local terms energy: -152.746540 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.876945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225252 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.015 local terms energy: -125.825161 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -494.890948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587587 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -137.535 Base-Backbone interact. energy: 1.655 local terms energy: -131.188918 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -457.145725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931321 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.638 local terms energy: -116.767614 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -577.299311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605513 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.001 local terms energy: -169.749642 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -570.551167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726728 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.001 local terms energy: -169.300358 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -567.939540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321501 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -164.712143 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -548.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025231 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.305374 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -562.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625065 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.000 local terms energy: -158.952972 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -545.516119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187904 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.002 local terms energy: -155.870442 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -513.697245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912805 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -139.378 Base-Backbone interact. energy: 0.363 local terms energy: -140.414050 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -45.073 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: 314 Temperature: 1.250000 Total energy: -524.906841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516509 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.007 local terms energy: -152.402399 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -494.293075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.293075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347237 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -128.346 Base-Backbone interact. energy: 0.217 local terms energy: -140.379413 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -441.850384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.850384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077165 (E_RNA) where: Base-Base interactions energy: -321.984 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.963 local terms energy: -123.421163 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -572.682061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925194 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.042 local terms energy: -161.966984 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.595 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: 315 Temperature: 0.950000 Total energy: -575.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156874 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.002 local terms energy: -171.092014 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -575.023293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286086 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.000 local terms energy: -162.316394 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -567.569404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994817 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.000 local terms energy: -168.051404 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -557.145033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321318 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.240 local terms energy: -155.056882 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -519.639191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197892 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.002 local terms energy: -134.669672 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -535.719456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453401 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.002 local terms energy: -151.019953 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -489.231590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999524 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -132.240 Base-Backbone interact. energy: -1.657 local terms energy: -128.416392 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 1.768 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -520.170590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.170590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373598 (E_RNA) where: Base-Base interactions energy: -383.099 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.012 local terms energy: -137.263054 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -47.042 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -444.167122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.167122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.682912 (E_RNA) where: Base-Base interactions energy: -339.818 where: short stacking energy: -120.900 Base-Backbone interact. energy: -1.688 local terms energy: -104.176569 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -574.377169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597451 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -153.115 Base-Backbone interact. energy: 0.321 local terms energy: -167.166288 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -566.197964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559568 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.003 local terms energy: -160.287847 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -569.281674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795958 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.004 local terms energy: -155.696690 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -549.461210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478870 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.046 local terms energy: -146.805643 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -540.669163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966582 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.616 local terms energy: -155.431110 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -549.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361321 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.003 local terms energy: -149.082304 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -46.803 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -535.952631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.952631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.219572 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.001 local terms energy: -138.921938 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -482.095066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428041 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -126.184 Base-Backbone interact. energy: 1.297 local terms energy: -129.380321 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.414 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -495.614646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.525634 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.010 local terms energy: -131.162221 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -451.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.822675 (E_RNA) where: Base-Base interactions energy: -340.808 where: short stacking energy: -122.696 Base-Backbone interact. energy: 2.614 local terms energy: -116.629145 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -575.374194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768825 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -156.815 Base-Backbone interact. energy: 0.086 local terms energy: -161.659329 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.207 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -576.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153712 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.001 local terms energy: -168.546160 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -558.641216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291237 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.036431 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -564.490568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811999 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.002 local terms energy: -163.834315 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.892 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -528.451212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638874 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.027 local terms energy: -140.047794 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -537.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.694806 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.015 local terms energy: -150.904052 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -46.576 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -544.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927977 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.002 local terms energy: -153.824781 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -511.632162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.449027 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.004 local terms energy: -135.146722 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -469.158152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.489608 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -129.290 Base-Backbone interact. energy: 0.309 local terms energy: -119.946852 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -433.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.573426 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -120.485 Base-Backbone interact. energy: -1.169 local terms energy: -105.545531 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -573.801069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866016 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.001 local terms energy: -169.989365 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -565.242181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464950 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.003 local terms energy: -164.089648 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -569.604266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731170 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.002 local terms energy: -162.996123 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -558.388465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624086 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.952622 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -538.461531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668791 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.001 local terms energy: -152.066353 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -529.540846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012138 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.002 local terms energy: -141.581933 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -539.207190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.207190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138490 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.002 local terms energy: -144.337756 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.086 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -531.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272785 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.666 local terms energy: -148.466616 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.081 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -460.601850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.622813 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -122.343 Base-Backbone interact. energy: 0.968 local terms energy: -127.890511 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -421.532324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.532324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.758651 (E_RNA) where: Base-Base interactions energy: -304.681 where: short stacking energy: -109.850 Base-Backbone interact. energy: 0.252 local terms energy: -121.329635 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -577.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850414 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.041 local terms energy: -163.581340 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -566.772241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099108 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.207 local terms energy: -159.954019 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -561.617292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.207152 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.816 local terms energy: -165.573150 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -558.298832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982255 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.005 local terms energy: -162.155483 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -547.961290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042476 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.003 local terms energy: -157.483873 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -538.044668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425589 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -137.555 Base-Backbone interact. energy: 0.094 local terms energy: -149.005597 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -521.333918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248839 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.003 local terms energy: -156.426569 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -541.212485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.657886 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.009 local terms energy: -146.666314 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -50.513 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -444.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.074228 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -125.066 Base-Backbone interact. energy: 2.019 local terms energy: -110.775392 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -428.347079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.313658 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.586 local terms energy: -113.240307 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -35.180 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -583.802203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.802203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099906 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.006 local terms energy: -172.957781 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -574.890077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118859 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.001 local terms energy: -162.153460 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -560.569710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735800 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.000 local terms energy: -155.733937 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -557.533927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878502 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.001 local terms energy: -149.914489 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -543.054155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589885 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.004 local terms energy: -141.877988 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -532.720752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.720752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837686 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.002 local terms energy: -147.026619 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.504 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -549.389549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834257 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -150.121 Base-Backbone interact. energy: 0.376 local terms energy: -157.950878 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.229 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -520.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513663 (E_RNA) where: Base-Base interactions energy: -380.597 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.007 local terms energy: -144.172880 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -465.375754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.375754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.318009 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.899 local terms energy: -121.139552 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.942 (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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -462.491685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.491685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650712 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -124.494 Base-Backbone interact. energy: 1.451 local terms energy: -121.836723 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -576.997391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421752 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.698 local terms energy: -168.991036 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.059 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -569.073600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596376 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -156.609076 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -565.991545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339309 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.002 local terms energy: -156.571874 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -551.459121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592851 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.003 local terms energy: -148.133622 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.075 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -557.441620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487853 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.001 local terms energy: -150.227868 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.677 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -533.176375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.176375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361676 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.006 local terms energy: -140.250455 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -542.306974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.457261 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.015 local terms energy: -152.803890 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.674 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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -526.237512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835451 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.006 local terms energy: -141.165483 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.594 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -480.865935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.451098 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -125.485 Base-Backbone interact. energy: 2.566 local terms energy: -122.920699 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.585 (S_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: 321 Temperature: 1.350000 Total energy: -469.603745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341279 (E_RNA) where: Base-Base interactions energy: -340.633 where: short stacking energy: -117.833 Base-Backbone interact. energy: 1.961 local terms energy: -131.669787 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.517 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: 322 Temperature: 0.900000 Total energy: -580.312179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554476 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.239 local terms energy: -165.995647 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -571.036270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190333 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.000 local terms energy: -164.148009 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -568.675212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197421 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.010 local terms energy: -164.011000 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.416 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -551.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047426 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -142.581 Base-Backbone interact. energy: 0.013 local terms energy: -160.939507 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -46.723 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -541.851911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270254 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.044 local terms energy: -148.197502 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.882 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -546.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041661 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.233 local terms energy: -154.797290 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -51.246 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -554.874065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333263 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.023 local terms energy: -156.783838 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -506.981076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215822 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.030 local terms energy: -143.399526 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -481.859868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.859868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739461 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -129.965 Base-Backbone interact. energy: 1.237 local terms energy: -128.476866 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -398.610366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.610366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.654577 (E_RNA) where: Base-Base interactions energy: -282.618 where: short stacking energy: -103.065 Base-Backbone interact. energy: 5.872 local terms energy: -126.909305 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -570.521661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221998 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.299 local terms energy: -156.243465 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.303 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -570.498664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611126 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.005 local terms energy: -164.479359 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -570.151830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246487 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.142603 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -555.265413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453911 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.163 local terms energy: -159.225025 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.543 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -548.717194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937831 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.001 local terms energy: -148.140508 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -552.246170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.661880 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.139 local terms energy: -158.557630 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.147 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -517.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579276 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.253 local terms energy: -131.690109 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -45.463 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -514.684068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709651 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -143.326 Base-Backbone interact. energy: 0.172 local terms energy: -137.701341 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -467.650035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085092 (E_RNA) where: Base-Base interactions energy: -340.844 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.908 local terms energy: -128.333326 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.435 (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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -438.708191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.708191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.293891 (E_RNA) where: Base-Base interactions energy: -328.772 where: short stacking energy: -126.646 Base-Backbone interact. energy: 1.422 local terms energy: -118.943766 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 7.586 (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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -575.120743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547144 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.006 local terms energy: -168.580273 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -574.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644775 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.008 local terms energy: -166.253578 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -553.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823823 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.001 local terms energy: -154.714703 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -559.207339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615500 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.000 local terms energy: -162.249641 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -545.742812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338211 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -139.738969 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.094 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -549.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054351 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -142.550 Base-Backbone interact. energy: 0.301 local terms energy: -152.461671 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -515.311444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.311444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.654216 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.045 local terms energy: -117.264116 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.833 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -542.939415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260523 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.001 local terms energy: -142.959801 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -49.987 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -463.196560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.196560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.255113 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -122.120 Base-Backbone interact. energy: 0.884 local terms energy: -124.077580 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -469.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.130475 (E_RNA) where: Base-Base interactions energy: -341.841 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.470 local terms energy: -132.819327 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -568.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.755028 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.001 local terms energy: -156.243150 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -567.225926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.346117 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.000 local terms energy: -153.294323 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -571.938033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350997 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.869150 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.601 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -559.512751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935151 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.133 local terms energy: -155.766560 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -531.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985528 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.084 local terms energy: -132.981494 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -50.028 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -547.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882224 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.004 local terms energy: -159.681031 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -511.634023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872698 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.053 local terms energy: -132.690586 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -46.186 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -530.629459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360684 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.000 local terms energy: -143.779182 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -457.640291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.040809 (E_RNA) where: Base-Base interactions energy: -340.798 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.375 local terms energy: -117.867812 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -424.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.439557 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -109.353 Base-Backbone interact. energy: 0.907 local terms energy: -117.318044 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -569.266293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396811 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.005 local terms energy: -154.795419 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.687 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: 326 Temperature: 0.950000 Total energy: -569.861633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058135 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.041 local terms energy: -159.255918 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -560.703261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.703261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106404 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.001 local terms energy: -164.410529 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.787 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -559.111013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666558 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.238 local terms energy: -156.636646 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -552.144130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.144130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.572721 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -152.636 Base-Backbone interact. energy: 0.153 local terms energy: -151.102238 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -506.367708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490678 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.320 local terms energy: -137.539919 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -527.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148452 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.014 local terms energy: -139.371562 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -49.885 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -523.637589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.637589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174710 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.417 local terms energy: -144.615033 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -469.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.538223 (E_RNA) where: Base-Base interactions energy: -345.699 where: short stacking energy: -126.360 Base-Backbone interact. energy: 1.458 local terms energy: -127.297035 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -463.750780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.891155 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.196 local terms energy: -129.891372 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -572.859490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856545 (E_RNA) where: Base-Base interactions energy: -411.160 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.001 local terms energy: -162.695768 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.997 (S_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: 327 Temperature: 0.950000 Total energy: -559.002667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700784 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.160 local terms energy: -156.831507 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.301 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -562.860799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362275 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.167 local terms energy: -162.165864 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.427 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -551.956367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386901 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.003 local terms energy: -146.859278 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.827 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: 327 Temperature: 1.100000 Total energy: -561.184018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759158 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.000 local terms energy: -168.150306 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -543.830971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020495 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.001 local terms energy: -151.274537 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -524.728568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651457 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.042 local terms energy: -140.391568 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -528.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839108 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.001 local terms energy: -141.664230 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.236 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -461.030090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.030090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.703815 (E_RNA) where: Base-Base interactions energy: -350.011 where: short stacking energy: -123.378 Base-Backbone interact. energy: 2.810 local terms energy: -117.502220 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -468.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778597 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.122 local terms energy: -119.359930 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -34.424 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -567.065204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400187 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.587044 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -574.660173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933479 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -171.835490 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -558.713844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022985 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.212 local terms energy: -152.907642 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.366 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -561.476574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105537 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.930075 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -556.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919072 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.006 local terms energy: -151.887400 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.482 (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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -542.770722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700788 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.005 local terms energy: -159.504189 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.872 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -538.155675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919714 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.043 local terms energy: -153.598415 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -539.664329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.030425 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.163 local terms energy: -147.644402 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -464.137655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.137655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.687451 (E_RNA) where: Base-Base interactions energy: -340.028 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.704 local terms energy: -124.956170 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -438.006042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264791 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.176 local terms energy: -114.825435 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -582.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850624 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.829520 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.025 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -569.257923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.257923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480389 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.005 local terms energy: -161.323332 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.830 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -564.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870677 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.278 local terms energy: -153.618856 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.392 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.295070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543953 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.007 local terms energy: -159.809969 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -543.106259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737286 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.574 local terms energy: -152.725712 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -525.953808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426965 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.002 local terms energy: -143.647735 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -537.296968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724851 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.003 local terms energy: -153.967874 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.399 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -520.992053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785091 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -143.336 Base-Backbone interact. energy: 3.114 local terms energy: -144.093229 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -465.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546028 (E_RNA) where: Base-Base interactions energy: -348.198 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.648 local terms energy: -119.699571 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -463.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.164235 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.641 local terms energy: -129.160782 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -571.783534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165650 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.002 local terms energy: -164.673673 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.004 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: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -569.243609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822220 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.000 local terms energy: -157.009215 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -566.241675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580595 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.823167 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -558.836158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923691 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.123 local terms energy: -149.658272 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.184 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -544.986758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541462 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.001 local terms energy: -159.531096 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.472 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -539.579029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807322 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.002 local terms energy: -151.389273 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -46.997 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -537.521679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140762 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.037 local terms energy: -137.789955 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -510.867921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681322 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.043 local terms energy: -124.594694 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -485.355892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.355892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.057429 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -129.745 Base-Backbone interact. energy: 3.096 local terms energy: -132.092729 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -37.844 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -446.807559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.807559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817558 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.102 local terms energy: -109.173979 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -578.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187641 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.000 local terms energy: -157.108110 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.687 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -571.660015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125384 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.002 local terms energy: -158.234222 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.410 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.431239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823546 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.012 local terms energy: -164.693329 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -549.988492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290459 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.254 local terms energy: -152.026151 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -547.312645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372041 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.003 local terms energy: -153.094976 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -535.673681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377737 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.000 local terms energy: -147.917081 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.069 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -519.905714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.359315 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.001 local terms energy: -140.464943 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -477.770247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540292 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.354 local terms energy: -137.665109 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -509.220527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.220527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741190 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.290 local terms energy: -141.976787 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -46.270 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -463.003732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.003732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781017 (E_RNA) where: Base-Base interactions energy: -330.116 where: short stacking energy: -108.093 Base-Backbone interact. energy: 2.161 local terms energy: -135.826233 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -579.591801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740882 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.281 local terms energy: -165.165758 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -569.449341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.449341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825814 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.082 local terms energy: -163.575260 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -559.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652322 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.008 local terms energy: -154.320021 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.949 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -550.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817595 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.002 local terms energy: -156.219207 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -554.703646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475889 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.004 local terms energy: -150.098990 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -532.580133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137727 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.006 local terms energy: -157.604249 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -527.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988026 (E_RNA) where: Base-Base interactions energy: -379.975 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.002 local terms energy: -148.010808 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -46.199 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -493.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642633 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -129.428 Base-Backbone interact. energy: 0.694 local terms energy: -139.221854 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -502.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530996 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.280 local terms energy: -137.764468 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -464.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.494646 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -133.576 Base-Backbone interact. energy: 2.417 local terms energy: -123.055152 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -574.242022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643162 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.003 local terms energy: -164.648298 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -571.105400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854636 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.002 local terms energy: -167.622289 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -52.381 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: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -565.868836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429437 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.278 local terms energy: -164.081243 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -561.711497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895378 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.001 local terms energy: -151.705403 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -555.674892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448441 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.041 local terms energy: -158.647935 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -543.897076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320240 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.008 local terms energy: -152.992299 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.700 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -524.302979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702301 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.493 local terms energy: -134.867423 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -47.037 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -539.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428181 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.002 local terms energy: -147.770666 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.863 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -484.868422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893537 (E_RNA) where: Base-Base interactions energy: -347.386 where: short stacking energy: -129.550 Base-Backbone interact. energy: 1.450 local terms energy: -139.956821 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -453.606169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.606169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.905694 (E_RNA) where: Base-Base interactions energy: -338.323 where: short stacking energy: -123.363 Base-Backbone interact. energy: 0.043 local terms energy: -117.626133 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316393 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.000 local terms energy: -172.305948 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -568.286057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382743 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.012 local terms energy: -156.589247 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -564.726373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077705 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.002 local terms energy: -161.745484 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -558.896765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152695 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.001 local terms energy: -157.739039 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -550.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.220485 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.000 local terms energy: -157.212725 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -549.823090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494256 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.001 local terms energy: -152.062294 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.069 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -539.659875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633394 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.002 local terms energy: -147.669693 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -478.315181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122094 (E_RNA) where: Base-Base interactions energy: -340.693 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.014 local terms energy: -138.414899 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -43.736 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -475.739592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.739592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602198 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -127.566 Base-Backbone interact. energy: 3.132 local terms energy: -127.752421 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -474.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.593043 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -132.721 Base-Backbone interact. energy: 2.181 local terms energy: -134.442909 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -577.240252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542428 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.002 local terms energy: -171.944703 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.731 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -570.309467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572248 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.006 local terms energy: -160.379772 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -560.507889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857802 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.001 local terms energy: -158.048147 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.350 (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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -562.573545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.827072 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.006 local terms energy: -156.804206 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.858 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -555.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370134 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.041 local terms energy: -156.642315 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -549.463731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858015 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.002 local terms energy: -149.748573 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -46.610 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -536.062312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807129 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.043 local terms energy: -143.577535 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.056 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -517.366159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.091241 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.055 local terms energy: -126.375138 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -484.879771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.879771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101372 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -139.191 Base-Backbone interact. energy: 0.589 local terms energy: -128.303923 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -462.567407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626702 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -124.528 Base-Backbone interact. energy: 0.520 local terms energy: -124.315517 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -574.239480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729217 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.685981 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.852 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -578.457436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655335 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.005 local terms energy: -168.955365 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -569.213793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539585 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.013 local terms energy: -160.073624 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -553.619361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937328 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.023 local terms energy: -148.284094 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.410 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: 336 Temperature: 1.100000 Total energy: -542.553004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.553004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785401 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.004 local terms energy: -149.743914 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -549.772725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315322 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.291 local terms energy: -152.711295 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -536.164156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360784 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.001 local terms energy: -133.327832 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.638 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -521.427119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708213 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.000 local terms energy: -132.706071 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -48.942 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -476.483669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.483669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332981 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -131.555 Base-Backbone interact. energy: 1.382 local terms energy: -125.068388 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -40.740 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -452.764548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.764548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235607 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.175 local terms energy: -125.760425 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -574.509069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725669 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -164.405961 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -572.599442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876528 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.354951 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -565.763740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.763740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113449 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.242 local terms energy: -160.610551 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -561.098348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035227 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.004 local terms energy: -158.600261 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -540.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303564 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.002 local terms energy: -150.331322 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -537.763257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.732201 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.001 local terms energy: -147.161261 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -535.964323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530205 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.002 local terms energy: -149.601167 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -487.280303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.280303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.759486 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.340 local terms energy: -130.405109 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.337 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -522.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583598 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.009 local terms energy: -141.898621 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -48.569 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -401.000803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.000803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684053 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -105.832 Base-Backbone interact. energy: 0.164 local terms energy: -115.532377 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -576.948658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032097 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.003 local terms energy: -159.601828 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -580.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948998 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.289 local terms energy: -161.021427 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.633 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -562.270769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563921 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.000 local terms energy: -158.845257 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -559.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196137 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.002 local terms energy: -155.806749 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -543.971494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332691 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.404 local terms energy: -144.576978 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -51.003 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: 338 Temperature: 1.150000 Total energy: -535.978899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.978899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360567 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.145 local terms energy: -148.428747 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -542.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473824 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.074 local terms energy: -151.324445 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -476.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.574785 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.130 local terms energy: -134.085862 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -513.533072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308722 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -138.752 Base-Backbone interact. energy: 0.370 local terms energy: -142.001787 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -434.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.395598 (E_RNA) where: Base-Base interactions energy: -323.230 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.784 local terms energy: -115.381316 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -572.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447440 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.000 local terms energy: -165.740105 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -574.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266604 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.001 local terms energy: -171.163038 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -570.204863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828027 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.000 local terms energy: -169.878512 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -553.255149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788456 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.001 local terms energy: -152.692515 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -539.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406538 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.007 local terms energy: -144.234070 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.891 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -543.258711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560291 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.606 local terms energy: -153.410663 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -45.525 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -531.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418702 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.010 local terms energy: -145.859206 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -513.688985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.688985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096604 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.160 local terms energy: -139.885849 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.827 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -472.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899464 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -124.557 Base-Backbone interact. energy: 3.788 local terms energy: -126.465333 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -442.663885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.241448 (E_RNA) where: Base-Base interactions energy: -326.820 where: short stacking energy: -120.212 Base-Backbone interact. energy: 2.420 local terms energy: -124.840722 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 6.578 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -578.192876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355338 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.400 local terms energy: -163.688761 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -570.144039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636231 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.140 local terms energy: -162.181162 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -568.171497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589166 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.002 local terms energy: -162.517654 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -567.223109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534079 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.280 local terms energy: -162.761267 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -547.450785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.450785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787726 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.007 local terms energy: -150.025307 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -535.810582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733950 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.001 local terms energy: -139.923117 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -48.924 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -538.709899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.884112 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.014 local terms energy: -148.240622 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.257 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -517.498967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175152 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.226 local terms energy: -141.316480 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -48.498 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -467.894081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.894081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554165 (E_RNA) where: Base-Base interactions energy: -351.553 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.431 local terms energy: -116.569867 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -436.179300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.179300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.412543 (E_RNA) where: Base-Base interactions energy: -313.915 where: short stacking energy: -107.073 Base-Backbone interact. energy: 0.177 local terms energy: -125.674309 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -573.120214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288836 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.000 local terms energy: -165.656921 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.409 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -570.889333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199936 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.000 local terms energy: -163.832023 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -565.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401294 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -148.967018 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -49.428 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -552.373278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.024961 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.002 local terms energy: -167.812401 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -554.787122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939426 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.000 local terms energy: -157.102504 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.722 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -537.636862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196991 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.004 local terms energy: -156.161979 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -533.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716101 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.001 local terms energy: -147.015789 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -47.198 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -512.146979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556006 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.050 local terms energy: -137.972328 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -47.932 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -479.886354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367600 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -130.626 Base-Backbone interact. energy: 0.659 local terms energy: -121.721883 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.172 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -434.519209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.519209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.331463 (E_RNA) where: Base-Base interactions energy: -325.481 where: short stacking energy: -108.989 Base-Backbone interact. energy: 6.286 local terms energy: -116.136968 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -575.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223745 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.041 local terms energy: -172.092963 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.615 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -567.783823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857051 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.000 local terms energy: -157.061936 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -554.112291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591521 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.003 local terms energy: -152.242411 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -561.295164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728093 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.002 local terms energy: -156.320978 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.282 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -543.452501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979958 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.001 local terms energy: -135.894876 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -536.621096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.621096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.092946 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.000 local terms energy: -150.936371 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -534.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835672 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.001 local terms energy: -143.840710 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -527.610292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333247 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.002 local terms energy: -144.459304 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -483.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593063 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -130.718 Base-Backbone interact. energy: 3.453 local terms energy: -111.981525 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -38.809 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -423.145630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.145630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.012475 (E_RNA) where: Base-Base interactions energy: -307.073 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.150 local terms energy: -120.789580 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -583.374918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474410 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.000 local terms energy: -162.730506 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.241 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -567.190970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481773 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.002 local terms energy: -164.221174 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.127 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -556.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191319 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.020341 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -560.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953086 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.246 local terms energy: -154.994602 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.201 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: 343 Temperature: 1.100000 Total energy: -552.068666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276938 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.000 local terms energy: -153.741194 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -49.658 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -544.136775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750807 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.002 local terms energy: -141.438870 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.592 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: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -540.716302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.716302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886979 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.125 local terms energy: -139.910977 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -475.680267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.680267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.228770 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -128.164 Base-Backbone interact. energy: 0.047 local terms energy: -119.570528 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -39.951 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -525.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546581 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.003 local terms energy: -144.662375 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -442.384767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.341007 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -118.847 Base-Backbone interact. energy: 0.165 local terms energy: -118.287833 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -576.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183202 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.000 local terms energy: -159.951731 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.356 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -570.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999875 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.015 local terms energy: -161.835832 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.831 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -566.929230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579271 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.002 local terms energy: -164.972356 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -557.670430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176046 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.003 local terms energy: -164.096782 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -556.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267422 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.002 local terms energy: -145.218057 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.558 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -542.213581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865380 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.000 local terms energy: -145.618523 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -50.438 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: 344 Temperature: 1.200000 Total energy: -538.496070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035444 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -144.412 Base-Backbone interact. energy: 0.079 local terms energy: -155.031850 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -490.691853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.075272 (E_RNA) where: Base-Base interactions energy: -358.942 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.303 local terms energy: -134.830278 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -448.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775427 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -126.919 Base-Backbone interact. energy: 0.039 local terms energy: -116.633711 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -512.063850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.035232 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.295 local terms energy: -122.556132 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -569.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773825 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.003 local terms energy: -158.845322 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.676 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -571.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719361 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.334 local terms energy: -162.717535 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -562.618893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296473 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.043 local terms energy: -163.023456 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -558.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792736 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.001 local terms energy: -151.510241 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.756042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937170 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.004 local terms energy: -160.713703 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.181 (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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -545.478516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.478516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837462 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.291 local terms energy: -151.905194 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -539.433203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.433203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.896792 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.000 local terms energy: -142.245287 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -48.101 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -485.911461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.911461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487994 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -136.655 Base-Backbone interact. energy: 0.802 local terms energy: -132.555759 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -491.958387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.958387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122889 (E_RNA) where: Base-Base interactions energy: -362.246 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.001 local terms energy: -130.878094 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -507.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.890233 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.006 local terms energy: -137.858078 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -47.653 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -579.017348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221717 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.000 local terms energy: -165.733279 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.464 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -576.950751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464542 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.000 local terms energy: -162.216914 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.995879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451666 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.001 local terms energy: -161.615325 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.714 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -553.679942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850451 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.241 local terms energy: -151.448391 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -49.046 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -557.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276035 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.001 local terms energy: -158.301084 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -545.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301887 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.008 local terms energy: -149.473148 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -535.343752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.090620 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.248 local terms energy: -145.672299 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -468.369022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.369022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341130 (E_RNA) where: Base-Base interactions energy: -337.624 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.988 local terms energy: -131.728757 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -508.889936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.889936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235559 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.023 local terms energy: -141.456135 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.261 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -453.660141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.068409 (E_RNA) where: Base-Base interactions energy: -333.685 where: short stacking energy: -118.217 Base-Backbone interact. energy: 2.371 local terms energy: -125.754040 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -576.724577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909310 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.004 local terms energy: -155.409487 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.325 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -567.547427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695165 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.852603 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -567.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353435 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.218 local terms energy: -154.904980 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.167 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: 347 Temperature: 1.050000 Total energy: -564.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843831 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.001 local terms energy: -157.069405 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -547.252171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631200 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.005 local terms energy: -147.489916 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.186 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: 347 Temperature: 1.150000 Total energy: -528.985325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459428 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.009 local terms energy: -141.144188 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -528.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251571 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.576 local terms energy: -147.718797 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -516.313647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.313647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855657 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.011 local terms energy: -131.201628 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -461.188386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474347 (E_RNA) where: Base-Base interactions energy: -349.568 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.349 local terms energy: -113.557218 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -463.041575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767323 (E_RNA) where: Base-Base interactions energy: -349.141 where: short stacking energy: -119.064 Base-Backbone interact. energy: 4.863 local terms energy: -120.488719 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -36.720 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -579.442926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674376 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.001 local terms energy: -171.606228 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -570.459781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832966 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.625492 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -573.659591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907826 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.002 local terms energy: -174.204037 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -553.011764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733016 (E_RNA) where: Base-Base interactions energy: -399.788 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.001 local terms energy: -153.944099 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.640 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -554.265277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.265277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476680 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.162 local terms energy: -147.751955 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.285 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -536.143822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.143822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703057 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.235 local terms energy: -152.231990 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -539.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935295 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.122 local terms energy: -158.372212 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -503.789386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423536 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.064 local terms energy: -138.198788 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -43.845 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -493.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.899130 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.088 local terms energy: -132.239938 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -435.334957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.334957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.600219 (E_RNA) where: Base-Base interactions energy: -317.832 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.124 local terms energy: -122.644213 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -575.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874115 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.001 local terms energy: -166.727321 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -573.212705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543795 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.000 local terms energy: -163.679068 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.480 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -565.761132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963775 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.536 local terms energy: -166.926548 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.477 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: 349 Temperature: 1.050000 Total energy: -558.281717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908594 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.166 local terms energy: -150.870388 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -546.397951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.397951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561011 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.164249 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.952 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -534.697384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318990 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.002 local terms energy: -145.103911 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -534.490554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848996 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.419 local terms energy: -145.484546 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -511.948774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.948774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.921644 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.002 local terms energy: -129.859241 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -476.073807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066371 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.521 local terms energy: -125.676251 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -442.163154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.163154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.701893 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -121.808 Base-Backbone interact. energy: 1.193 local terms energy: -117.257140 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -572.863724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432465 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.050 local terms energy: -166.650824 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -573.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588399 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.002 local terms energy: -167.944522 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -564.191575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427454 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.158 local terms energy: -160.115173 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -560.785272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035641 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.070100 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.859 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -546.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178946 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.004 local terms energy: -151.599110 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -51.416 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: 350 Temperature: 1.150000 Total energy: -546.667648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203450 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.002 local terms energy: -151.496447 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -536.907303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.907303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106959 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.063 local terms energy: -139.745515 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -537.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476529 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.003 local terms energy: -144.534033 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -462.494989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433020 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -130.429 Base-Backbone interact. energy: -1.861 local terms energy: -113.155989 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -464.663689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.663689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.983395 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -124.018 Base-Backbone interact. energy: 0.385 local terms energy: -127.677005 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -35.640 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -570.887995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128445 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.080 local terms energy: -155.472895 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -566.909629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865959 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.122 local terms energy: -169.267847 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -568.234818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596972 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.363 local terms energy: -158.539360 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -555.125289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282829 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.762 local terms energy: -155.185638 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.407 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -555.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706488 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.010 local terms energy: -153.206913 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.651 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: 351 Temperature: 1.150000 Total energy: -538.085410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638889 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.004 local terms energy: -147.846118 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.515816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.515816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927933 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.004 local terms energy: -141.163483 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -545.170470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678759 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.006 local terms energy: -146.191659 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.908 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -466.088755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.450922 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -133.976 Base-Backbone interact. energy: 1.698 local terms energy: -118.671314 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -448.164292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.164292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.776356 (E_RNA) where: Base-Base interactions energy: -312.608 where: short stacking energy: -125.635 Base-Backbone interact. energy: -1.091 local terms energy: -140.077210 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -576.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720669 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.716958 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -51.220 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -568.714966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031961 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.000 local terms energy: -161.957722 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -564.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038903 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -158.215029 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.949 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -562.687905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768187 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.127 local terms energy: -150.710112 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -51.471 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -562.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663530 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.000 local terms energy: -153.148567 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -537.625009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097749 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.011 local terms energy: -133.376828 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.614156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.614156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085829 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.003 local terms energy: -147.258517 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -524.698225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095791 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.001 local terms energy: -140.523083 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.701 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -463.708372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231738 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.111 local terms energy: -111.631413 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -35.182 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -453.649016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.649016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453645 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -124.396 Base-Backbone interact. energy: 2.197 local terms energy: -115.863249 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -39.049 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -571.069244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425204 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.002 local terms energy: -165.664957 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.139 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -569.960058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400204 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.240 local terms energy: -163.911725 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -550.417453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996584 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.000 local terms energy: -154.977057 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.108 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -551.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558179 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.011 local terms energy: -157.120829 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.801232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306014 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.006 local terms energy: -153.749630 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -544.135796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.390459 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.001 local terms energy: -148.051087 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -523.518442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572743 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.213 local terms energy: -140.998757 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -522.312186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521476 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.001 local terms energy: -129.904310 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -47.528 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -461.634547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.634547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.790544 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -129.729 Base-Backbone interact. energy: -0.422 local terms energy: -119.579289 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -483.735644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.735644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.474157 (E_RNA) where: Base-Base interactions energy: -362.137 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.147 local terms energy: -122.189599 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -575.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.351691 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -160.957 Base-Backbone interact. energy: 0.240 local terms energy: -157.887171 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.835 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -571.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324667 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.001 local terms energy: -160.945084 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -562.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727190 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.011 local terms energy: -160.144599 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -550.683299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.228428 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.286 local terms energy: -160.635105 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.146 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -548.892960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637737 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.193552 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -537.414581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929115 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.011 local terms energy: -141.858909 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.288 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -541.011069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.834739 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.001 local terms energy: -149.338866 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.272 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -496.385883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.241132 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.003 local terms energy: -135.581742 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -461.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.832368 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -126.955 Base-Backbone interact. energy: 2.855 local terms energy: -111.557365 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -35.169 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -440.893681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.893681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.274143 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -120.909 Base-Backbone interact. energy: 0.873 local terms energy: -97.556061 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -37.901 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -574.612506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851884 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.631 local terms energy: -162.410494 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.730 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.844537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255904 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.876645 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -569.656646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958250 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.042 local terms energy: -158.652306 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -552.204566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054882 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.290 local terms energy: -159.374297 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -546.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856990 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.289 local terms energy: -154.374985 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -547.905976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127443 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.003 local terms energy: -150.166849 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -536.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.366973 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.002 local terms energy: -145.295044 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.016 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -494.523693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415654 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.125 local terms energy: -135.047583 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -459.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.273956 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.288 local terms energy: -131.390811 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -448.438891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.873640 (E_RNA) where: Base-Base interactions energy: -337.586 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.275 local terms energy: -114.013146 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -580.443269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604096 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.003 local terms energy: -161.973466 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -572.444967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892686 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.002 local terms energy: -156.618861 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -565.261850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.092710 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.001 local terms energy: -155.886591 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.902814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377666 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.076 local terms energy: -151.413588 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -556.138360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.138360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061241 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.283 local terms energy: -158.053595 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -548.739291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.739291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083041 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.001 local terms energy: -149.648823 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -48.854 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -539.989310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493816 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.004 local terms energy: -148.366424 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -481.147320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143578 (E_RNA) where: Base-Base interactions energy: -361.160 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.310 local terms energy: -121.673547 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.996 (S_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: -452.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873570 (E_RNA) where: Base-Base interactions energy: -331.830 where: short stacking energy: -123.969 Base-Backbone interact. energy: 2.809 local terms energy: -124.851868 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -421.915968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.713068 (E_RNA) where: Base-Base interactions energy: -318.889 where: short stacking energy: -115.220 Base-Backbone interact. energy: 0.741 local terms energy: -105.565116 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -587.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266254 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.001 local terms energy: -171.356177 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -576.584755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753881 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.001 local terms energy: -166.382588 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -561.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397229 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.002 local terms energy: -150.908607 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -48.329 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -554.400479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.763379 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.001 local terms energy: -156.874824 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -548.839564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617598 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.004 local terms energy: -148.144425 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -535.436889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070241 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.171 local terms energy: -154.703132 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -528.703003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.294693 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.003 local terms energy: -158.609077 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -494.220562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420111 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.008 local terms energy: -131.899802 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -45.074 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -458.012367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.667603 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.348 local terms energy: -127.872334 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 3.655 (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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -422.036410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.036410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.431995 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -105.237 Base-Backbone interact. energy: 1.416 local terms energy: -116.166819 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -578.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.318116 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.695513 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.824 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -573.846842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243793 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.290 local terms energy: -164.713307 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -571.012558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467897 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.008 local terms energy: -161.657767 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.626 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -547.193843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457470 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.159 local terms energy: -144.979924 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -49.575 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: 358 Temperature: 1.100000 Total energy: -546.518026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569689 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.000 local terms energy: -149.573346 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -543.323966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573443 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.160 local terms energy: -150.666400 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.181 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: 358 Temperature: 1.200000 Total energy: -542.815066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.815066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220846 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.579 local terms energy: -156.884949 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.310 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -495.150661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816950 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.024 local terms energy: -116.822676 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -37.875 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -477.039010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562340 (E_RNA) where: Base-Base interactions energy: -366.429 where: short stacking energy: -132.098 Base-Backbone interact. energy: 1.865 local terms energy: -114.998809 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -476.758210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.505600 (E_RNA) where: Base-Base interactions energy: -359.939 where: short stacking energy: -136.045 Base-Backbone interact. energy: 1.892 local terms energy: -119.458557 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -32.929 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -584.564695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837943 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.436 local terms energy: -163.972513 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -568.359575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010130 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.005 local terms energy: -158.776335 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -566.822203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069407 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.485926 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -557.924615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244068 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.002 local terms energy: -160.583836 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.703 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -550.373063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.373063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635178 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.010 local terms energy: -151.303504 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -548.405384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656712 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.002 local terms energy: -156.906236 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -547.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972868 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.882502 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.969 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -483.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164859 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.231 local terms energy: -140.802408 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -475.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.069921 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.435 local terms energy: -126.971322 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -38.172 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -457.859751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.859751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107907 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -126.311 Base-Backbone interact. energy: 0.374 local terms energy: -114.538829 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -38.385 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -575.007269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134465 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.122 local terms energy: -160.051857 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -576.210421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405856 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.014 local terms energy: -164.739630 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.869 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -569.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094877 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.002 local terms energy: -164.819870 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -565.722108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511971 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.002 local terms energy: -155.964790 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -549.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614266 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.223865 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.863 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -543.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107651 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.001 local terms energy: -147.147472 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -47.293 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.129053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469949 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.000 local terms energy: -153.533313 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.714 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -485.647103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114282 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -123.997 Base-Backbone interact. energy: 5.634 local terms energy: -131.677708 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -477.608421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.120499 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -129.663 Base-Backbone interact. energy: 0.487 local terms energy: -124.350004 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.065 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -451.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.753136 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.451 local terms energy: -114.138773 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -574.553643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923215 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.018 local terms energy: -161.867164 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.789 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -569.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647949 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.044 local terms energy: -158.631271 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.435 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -563.159659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418439 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.329 local terms energy: -156.921195 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.782 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -560.322679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824012 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.003 local terms energy: -159.998214 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.269 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: 361 Temperature: 1.100000 Total energy: -552.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879999 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.404223 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -545.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307220 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -149.481 Base-Backbone interact. energy: 0.232 local terms energy: -158.803284 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -521.672523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.409375 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.049 local terms energy: -134.848962 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -443.674119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.077830 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.595 local terms energy: -129.611026 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -472.373268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816804 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.010 local terms energy: -122.655229 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -450.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.687167 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.321 local terms energy: -120.003523 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -580.506116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911592 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.635 local terms energy: -163.527093 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -49.077 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -577.044567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398272 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.002 local terms energy: -168.572049 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -569.841893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948999 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.632 local terms energy: -157.457227 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.761 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -554.059644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364813 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -154.904184 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -558.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674264 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.002 local terms energy: -152.073231 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -538.025393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.385335 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.129 local terms energy: -143.661482 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.427 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -533.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.205411 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.000 local terms energy: -149.516891 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -476.459191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.459191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.302936 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -119.576 Base-Backbone interact. energy: -0.716 local terms energy: -128.894350 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -462.381201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077247 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.064 local terms energy: -130.418450 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -460.186176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.746183 (E_RNA) where: Base-Base interactions energy: -333.504 where: short stacking energy: -125.828 Base-Backbone interact. energy: 0.306 local terms energy: -131.548040 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -34.872 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -575.686421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116582 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.000 local terms energy: -166.217002 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -570.332164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116174 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.000 local terms energy: -160.459552 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.400 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -558.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459783 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.321 local terms energy: -154.692281 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.638 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -555.512108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785782 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.211 local terms energy: -155.487586 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -553.753687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357435 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.001 local terms energy: -145.936603 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -545.189657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549041 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.002 local terms energy: -152.116556 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -535.115792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.638485 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.001 local terms energy: -146.366426 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -493.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080293 (E_RNA) where: Base-Base interactions energy: -354.817 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.967 local terms energy: -139.295582 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -468.116041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984138 (E_RNA) where: Base-Base interactions energy: -334.205 where: short stacking energy: -124.740 Base-Backbone interact. energy: 0.042 local terms energy: -138.821072 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -460.726491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010263 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -123.986 Base-Backbone interact. energy: 3.209 local terms energy: -121.070436 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -574.511230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633613 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.000 local terms energy: -165.663913 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.288 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -560.469641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.793637 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.009 local terms energy: -150.608765 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -557.028730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165423 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.002 local terms energy: -153.077451 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -556.987851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467404 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.004 local terms energy: -164.666982 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -548.758141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.758141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288279 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.004 local terms energy: -155.794243 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.098 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -558.004326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484895 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.001 local terms energy: -158.619259 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -540.953388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714545 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.008 local terms energy: -145.589392 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.862 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -494.626511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.626511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842914 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.122 local terms energy: -136.898598 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.216 (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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -457.178172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.198487 (E_RNA) where: Base-Base interactions energy: -324.260 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.005 local terms energy: -133.933332 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -453.313682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.313682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.717465 (E_RNA) where: Base-Base interactions energy: -344.803 where: short stacking energy: -131.006 Base-Backbone interact. energy: 0.626 local terms energy: -113.540486 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -576.063371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115559 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.001 local terms energy: -162.000955 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.906 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -563.343302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594517 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.001 local terms energy: -150.834625 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -558.941885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996784 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.001 local terms energy: -162.934829 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.550 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: 365 Temperature: 1.050000 Total energy: -561.398728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691568 (E_RNA) where: Base-Base interactions energy: -406.577 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.158 local terms energy: -154.956219 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -542.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356689 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.629123 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -547.240830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538213 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.002 local terms energy: -150.029736 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.378 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -541.143015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468327 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.000 local terms energy: -148.432094 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -497.606814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.120678 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.796 local terms energy: -126.752017 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -449.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216268 (E_RNA) where: Base-Base interactions energy: -333.300 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.187 local terms energy: -119.729229 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -430.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.256477 (E_RNA) where: Base-Base interactions energy: -317.113 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.513 local terms energy: -116.630257 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -577.769813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042341 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -164.305521 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -566.756364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989031 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.042 local terms energy: -160.979144 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.921 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.407883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486381 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.002 local terms energy: -158.920286 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.433 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -567.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582222 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -156.309 Base-Backbone interact. energy: 0.620 local terms energy: -166.959908 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -528.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.674575 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.415 local terms energy: -141.404116 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.566 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -543.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107003 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.001 local terms energy: -155.440629 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.578 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -544.065224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859489 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.003 local terms energy: -143.740962 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.180 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -480.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218503 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -133.602 Base-Backbone interact. energy: 1.512 local terms energy: -126.706970 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -463.530404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.530404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115870 (E_RNA) where: Base-Base interactions energy: -342.182 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.138 local terms energy: -123.796608 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 2.585 (S_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: 366 Temperature: 1.350000 Total energy: -435.776682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.776682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028595 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.020 local terms energy: -106.062711 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -581.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055974 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.042 local terms energy: -165.484763 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.044 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.497484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789439 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.002 local terms energy: -154.912226 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -567.684778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040659 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.007 local terms energy: -165.418509 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.349 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -557.067169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209457 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.043 local terms energy: -158.140755 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.198 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -540.624428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066237 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.002 local terms energy: -148.212367 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -544.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859394 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.252 local terms energy: -149.345858 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -543.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979627 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.012 local terms energy: -150.199952 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -491.627709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.087969 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -127.460 Base-Backbone interact. energy: 1.061 local terms energy: -141.658410 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -459.399625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017054 (E_RNA) where: Base-Base interactions energy: -340.122 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.412 local terms energy: -121.482869 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -37.082 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -450.639207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.572700 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.018 local terms energy: -118.620839 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -35.510 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -579.112195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395293 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.041 local terms energy: -168.983912 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -570.328018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741267 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.172 local terms energy: -164.082288 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.709 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -563.566445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855854 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.001 local terms energy: -159.414190 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.946492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663350 (E_RNA) where: Base-Base interactions energy: -401.498 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.001 local terms energy: -156.164371 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -558.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066327 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.001 local terms energy: -152.730818 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.320 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -537.060704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654366 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.176 local terms energy: -151.215428 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -534.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520638 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.015 local terms energy: -137.571427 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -503.529867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.357284 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -134.646 Base-Backbone interact. energy: 0.846 local terms energy: -139.586467 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -40.766 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -455.090238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206823 (E_RNA) where: Base-Base interactions energy: -332.744 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.325 local terms energy: -124.392619 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -456.249865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.249865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275676 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -124.189 Base-Backbone interact. energy: 1.470 local terms energy: -115.979457 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -581.839351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193344 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.042 local terms energy: -167.260474 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -576.881783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255206 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.005 local terms energy: -166.424252 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -562.925877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293157 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.042 local terms energy: -158.981996 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -564.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393769 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.070760 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.268 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -551.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934199 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.001 local terms energy: -148.770491 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.946 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -533.359711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.359711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.876591 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.028 local terms energy: -139.134519 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -48.420 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -532.438486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114193 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.002 local terms energy: -145.465326 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.620 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -491.465699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529897 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -129.806 Base-Backbone interact. energy: 2.070 local terms energy: -135.890746 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -439.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509205 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.353 local terms energy: -120.991610 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 4.648 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -459.856937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.856937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.889057 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.672 local terms energy: -115.960920 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -36.289 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -576.868829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029161 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.000 local terms energy: -168.037853 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -572.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605495 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.416 local terms energy: -170.641963 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.088 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -568.438328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670496 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.007 local terms energy: -163.498284 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.697 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: 370 Temperature: 1.050000 Total energy: -557.034871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635039 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.176 local terms energy: -157.863973 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -548.917851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965380 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.002 local terms energy: -158.623827 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -549.071943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508469 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.000 local terms energy: -152.847520 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -540.024283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.024283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.367896 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.004 local terms energy: -141.464680 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.574 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -481.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871291 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -123.633 Base-Backbone interact. energy: 0.548 local terms energy: -137.272989 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -467.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.991631 (E_RNA) where: Base-Base interactions energy: -347.801 where: short stacking energy: -134.034 Base-Backbone interact. energy: 1.292 local terms energy: -121.482318 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -460.202155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769649 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -124.241 Base-Backbone interact. energy: 0.973 local terms energy: -134.069278 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -579.627260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807792 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.003 local terms energy: -164.175567 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.441 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -579.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498827 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.000 local terms energy: -167.301000 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -563.850679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088651 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.042 local terms energy: -165.459276 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.868 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -567.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319938 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.241 local terms energy: -162.443931 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -543.671543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082336 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.290 local terms energy: -154.949295 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.255 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -539.664565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264803 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.155 local terms energy: -151.862678 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -541.165071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096954 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.029 local terms energy: -148.738420 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.340 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -477.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487011 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.029 local terms energy: -138.412412 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -469.129064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434043 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.176 local terms energy: -116.772958 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -440.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.876003 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -137.826 Base-Backbone interact. energy: 0.206 local terms energy: -108.154636 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -582.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716498 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.043 local terms energy: -165.083480 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.938 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -568.056144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590391 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.001 local terms energy: -154.613609 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -561.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755589 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.002 local terms energy: -155.321369 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.885 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -556.761977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157482 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.122 local terms energy: -163.881501 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.062 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: 372 Temperature: 1.100000 Total energy: -554.720367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606950 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.010 local terms energy: -156.145876 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -546.279586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.589307 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.041 local terms energy: -155.624595 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -48.785 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -535.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032120 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.001 local terms energy: -145.513342 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.950 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -484.543219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.543219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237121 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.136 local terms energy: -124.253215 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -468.843526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.843526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358336 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.241 local terms energy: -141.787871 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -469.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.940109 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -126.479 Base-Backbone interact. energy: 0.457 local terms energy: -137.077501 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -576.692549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009965 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.003 local terms energy: -171.399123 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -52.383 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -564.785217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905440 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.280 local terms energy: -152.379501 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -573.209302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.209302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644249 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.000 local terms energy: -153.094574 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -569.031736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.031736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547567 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.018 local terms energy: -168.862332 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.955 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -552.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093401 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.003 local terms energy: -146.733038 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -543.060197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749173 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.007 local terms energy: -147.646292 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -535.932022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195029 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.333 local terms energy: -142.526917 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.102 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -466.929418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.929418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164161 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -138.823 Base-Backbone interact. energy: 1.200 local terms energy: -129.547472 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -476.395795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090386 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -127.591 Base-Backbone interact. energy: 0.184 local terms energy: -124.587239 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -38.973 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -449.756950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.756950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.782790 (E_RNA) where: Base-Base interactions energy: -332.750 where: short stacking energy: -115.400 Base-Backbone interact. energy: 0.767 local terms energy: -119.799190 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -573.879685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001372 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.414 local terms energy: -166.412217 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.037 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -568.274606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617903 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.003 local terms energy: -154.406826 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -566.794913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504485 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.041 local terms energy: -162.812417 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -555.661134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768615 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.001 local terms energy: -158.968168 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -546.301789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799437 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.026 local terms energy: -138.872375 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -545.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328365 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.002 local terms energy: -145.468258 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.798 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -534.395004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220920 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.005 local terms energy: -143.719341 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.812 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -470.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097482 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -125.116 Base-Backbone interact. energy: 0.035 local terms energy: -123.567548 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -435.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.459350 (E_RNA) where: Base-Base interactions energy: -318.142 where: short stacking energy: -115.090 Base-Backbone interact. energy: -1.095 local terms energy: -121.223008 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 4.477 (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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -468.226832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.226832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.546758 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -128.376 Base-Backbone interact. energy: 2.707 local terms energy: -123.240996 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -576.772805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027798 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.413 local terms energy: -163.295894 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.655 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -567.208500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451355 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.498110 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -556.609897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138114 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.001 local terms energy: -149.113471 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -548.272825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995813 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.002 local terms energy: -156.363396 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -547.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819306 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.002 local terms energy: -146.382668 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.446 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -538.407591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215135 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.007 local terms energy: -144.226707 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -532.608157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161687 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.028 local terms energy: -142.299172 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -45.491 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -471.046493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.936918 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -125.426 Base-Backbone interact. energy: 3.710 local terms energy: -137.260982 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -455.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.439726 (E_RNA) where: Base-Base interactions energy: -331.446 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.188 local terms energy: -126.806127 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -475.846353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.846353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.642685 (E_RNA) where: Base-Base interactions energy: -352.350 where: short stacking energy: -136.683 Base-Backbone interact. energy: 8.583 local terms energy: -132.875482 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.279 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -576.571696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929834 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.177 local terms energy: -171.444390 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -574.134451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647618 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.005 local terms energy: -162.580885 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -564.170937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338815 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.288 local terms energy: -159.168838 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -556.067683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.506586 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.004 local terms energy: -157.395017 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -544.943597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.943597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541704 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.122 local terms energy: -158.992663 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.150 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -553.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388861 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.276 local terms energy: -149.874916 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -546.354750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732435 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.004 local terms energy: -150.058648 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -476.617714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580298 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -124.079 Base-Backbone interact. energy: 0.109 local terms energy: -135.557257 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -469.329090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.329090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895423 (E_RNA) where: Base-Base interactions energy: -333.267 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.723 local terms energy: -141.905188 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -447.013959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.013959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.792635 (E_RNA) where: Base-Base interactions energy: -326.063 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.260 local terms energy: -122.469390 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -583.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708826 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.211 local terms energy: -168.606542 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -571.957213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307554 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.002 local terms energy: -162.023744 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -556.265312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022195 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.014 local terms energy: -156.619537 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.431 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -550.250448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327015 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.001 local terms energy: -151.050599 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.784726 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.161 local terms energy: -137.789117 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -549.913307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189887 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.700351 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.959 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -539.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036442 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.004 local terms energy: -149.623686 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.543 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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -482.845767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467211 (E_RNA) where: Base-Base interactions energy: -351.779 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.979 local terms energy: -130.709370 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.004 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -467.895575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.784005 (E_RNA) where: Base-Base interactions energy: -346.365 where: short stacking energy: -122.612 Base-Backbone interact. energy: 1.211 local terms energy: -123.629621 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -466.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620404 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.794 local terms energy: -120.411935 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -34.097 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -578.947721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473440 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.410 local terms energy: -159.910791 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.526 (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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -578.543510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782052 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.291 local terms energy: -168.506708 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -565.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559423 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.630 local terms energy: -163.441050 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -558.476437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798390 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.002 local terms energy: -160.437353 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -546.555111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925988 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.005 local terms energy: -152.800976 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -544.804220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.064764 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.002 local terms energy: -139.531638 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -537.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989090 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.007 local terms energy: -144.141903 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -494.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347072 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.310 local terms energy: -125.122948 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.160 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -441.851266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089759 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.346 local terms energy: -103.071330 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -448.345850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629395 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -116.494 Base-Backbone interact. energy: 0.026 local terms energy: -115.681953 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -574.616252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084277 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.001 local terms energy: -163.854041 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.942 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -578.270542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597684 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.001 local terms energy: -167.012129 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -563.527987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026822 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.001 local terms energy: -156.638749 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -557.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483060 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.015 local terms energy: -156.659121 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -558.648942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943507 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.017 local terms energy: -160.628216 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -554.374097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592048 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.594 local terms energy: -148.567575 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.541 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: 379 Temperature: 1.200000 Total energy: -559.347674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.347674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663826 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.000 local terms energy: -155.496653 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.804 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -476.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.304777 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.548 local terms energy: -121.675103 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -40.997 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -478.852691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.852691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.791138 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -137.116 Base-Backbone interact. energy: 0.533 local terms energy: -114.930025 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -420.928772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.928772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.706980 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -112.535 Base-Backbone interact. energy: -1.780 local terms energy: -106.001513 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -580.189657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723810 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.290 local terms energy: -167.319455 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.411 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: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -570.848694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159952 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.005 local terms energy: -164.939436 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -567.361403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943103 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.578 local terms energy: -159.151994 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -558.713651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979056 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.014 local terms energy: -150.937166 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -551.627022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869519 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.001 local terms energy: -153.957332 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.682 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -541.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271632 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.020 local terms energy: -150.496809 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -47.416 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -532.215469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472041 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.002 local terms energy: -150.401351 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -49.236 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -478.890639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677582 (E_RNA) where: Base-Base interactions energy: -353.502 where: short stacking energy: -126.342 Base-Backbone interact. energy: -1.031 local terms energy: -125.143797 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -492.821101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382460 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -132.035 Base-Backbone interact. energy: 2.435 local terms energy: -128.428231 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -38.270 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -405.717360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.717360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760592 (E_RNA) where: Base-Base interactions energy: -292.548 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.927 local terms energy: -117.286220 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -569.815088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104427 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.001 local terms energy: -163.101149 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -569.731925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.993954 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.400269 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -565.277020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406288 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.014 local terms energy: -155.111584 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.498 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -561.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622696 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.005 local terms energy: -169.112805 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -546.982340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362847 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.292 local terms energy: -153.756808 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.679696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103500 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -149.524262 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.453 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -526.432802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094580 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.064 local terms energy: -144.939035 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -46.722 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -487.321149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869562 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.259 local terms energy: -124.573383 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -34.706 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: 381 Temperature: 1.300000 Total energy: -473.345968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683139 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -133.079 Base-Backbone interact. energy: 1.323 local terms energy: -127.262796 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -396.274348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.274348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.344218 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.785 local terms energy: -100.387149 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -568.064885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327919 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.012 local terms energy: -157.462988 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -570.508545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233099 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -151.345 Base-Backbone interact. energy: 0.199 local terms energy: -167.758542 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -569.473787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877562 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.429667 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.854 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -562.486063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659546 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.000 local terms energy: -157.693753 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -542.661154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.661154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956309 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.074 local terms energy: -142.290612 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -546.694442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062341 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.007 local terms energy: -155.023454 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.761 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -543.607377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363538 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.001 local terms energy: -152.767118 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -500.852178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.971561 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -136.484 Base-Backbone interact. energy: 2.048 local terms energy: -139.956531 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -497.004109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.004109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802731 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -129.331 Base-Backbone interact. energy: -1.520 local terms energy: -133.839107 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -425.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.752724 (E_RNA) where: Base-Base interactions energy: -317.088 where: short stacking energy: -113.239 Base-Backbone interact. energy: 2.085 local terms energy: -114.749460 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -583.012932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221549 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.041 local terms energy: -174.774075 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -571.983443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045597 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.243 local terms energy: -153.249201 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.030 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -569.116432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204119 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.003 local terms energy: -160.552970 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -561.266637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408138 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.000 local terms energy: -164.014577 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.068 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -553.182628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725425 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.649669 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -551.418212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691348 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.005 local terms energy: -155.671746 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.501 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -536.643550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153050 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.003 local terms energy: -159.515661 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -498.303826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.303826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390402 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -138.637 Base-Backbone interact. energy: 4.575 local terms energy: -135.513347 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -497.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.710101 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -140.733 Base-Backbone interact. energy: 3.713 local terms energy: -130.356903 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -415.142541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.553503 (E_RNA) where: Base-Base interactions energy: -304.069 where: short stacking energy: -105.470 Base-Backbone interact. energy: 1.302 local terms energy: -118.786367 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -582.509856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.509856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099937 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -172.597513 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -49.851 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -564.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394059 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.003 local terms energy: -155.744529 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -564.253482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574106 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.002 local terms energy: -162.618392 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -558.231410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622894 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.865562 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -546.922285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.922285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251975 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.029 local terms energy: -154.903484 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -46.807 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955018 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.043 local terms energy: -145.103335 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.713 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: 384 Temperature: 1.200000 Total energy: -539.350417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.350417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811522 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.001 local terms energy: -153.093857 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.903 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -482.898887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442810 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.298 local terms energy: -126.194641 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -42.352 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -473.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.638093 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -127.912 Base-Backbone interact. energy: 2.632 local terms energy: -141.055006 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -425.675354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963475 (E_RNA) where: Base-Base interactions energy: -298.008 where: short stacking energy: -93.001 Base-Backbone interact. energy: 2.028 local terms energy: -130.984342 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -582.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948336 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.002 local terms energy: -164.779075 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.543 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: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -563.731387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936164 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.000 local terms energy: -158.077099 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.177 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -564.159297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.371696 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.000 local terms energy: -159.094051 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -568.044053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290537 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.001 local terms energy: -148.572622 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -554.967152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252252 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.000 local terms energy: -151.538986 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -538.950101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.260710 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.001 local terms energy: -148.065965 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -537.409561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919056 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.041 local terms energy: -150.946234 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -487.352550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813443 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.781 local terms energy: -130.492431 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -490.202838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571160 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -139.495 Base-Backbone interact. energy: 1.434 local terms energy: -123.694686 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -432.107542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.711405 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -117.237 Base-Backbone interact. energy: 2.784 local terms energy: -108.947933 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -574.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309528 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.000 local terms energy: -162.003907 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -566.755484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200782 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.000 local terms energy: -164.551287 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -52.065 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: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -568.540461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844488 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.001 local terms energy: -170.206016 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -571.622269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811081 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.000 local terms energy: -163.078707 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.513 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -559.443972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825099 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.005 local terms energy: -158.714933 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -552.694626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.694626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117169 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.003 local terms energy: -154.083211 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.922 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -534.971731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423916 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.002 local terms energy: -148.866336 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -47.287 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -481.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.446631 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -126.284 Base-Backbone interact. energy: 2.579 local terms energy: -137.018509 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -493.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454140 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -135.837 Base-Backbone interact. energy: 0.213 local terms energy: -127.291333 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.032 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -405.056278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.355691 (E_RNA) where: Base-Base interactions energy: -290.570 where: short stacking energy: -101.098 Base-Backbone interact. energy: 6.267 local terms energy: -126.051861 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -566.211711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.211711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.415802 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.000 local terms energy: -165.140455 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -565.444351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672016 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.001 local terms energy: -165.964833 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -566.220401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377170 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.239 local terms energy: -155.873558 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -566.392209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847946 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.000 local terms energy: -160.907752 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -547.422391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490405 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.002 local terms energy: -150.253011 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.730 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -547.918382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.648627 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.002 local terms energy: -153.448534 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -548.818326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983861 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.003 local terms energy: -152.334835 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.312 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -487.879458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.388038 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -131.016 Base-Backbone interact. energy: 0.384 local terms energy: -122.462886 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -39.192 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -471.752696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.752696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.999524 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -130.022 Base-Backbone interact. energy: 0.095 local terms energy: -120.972408 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -460.887026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.887026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691340 (E_RNA) where: Base-Base interactions energy: -328.916 where: short stacking energy: -130.262 Base-Backbone interact. energy: 0.946 local terms energy: -137.721548 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -574.126212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378744 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.004 local terms energy: -157.256161 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -566.561323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152558 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.002 local terms energy: -157.335721 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -569.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322080 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.243161 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -559.575060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861717 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.002 local terms energy: -160.039349 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -50.805 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -552.554153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413189 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.001 local terms energy: -153.141212 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.180 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -540.582690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.582690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280235 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.296 local terms energy: -144.973874 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -494.581852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.581852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.891370 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.488 local terms energy: -131.727103 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 1.310 (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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -542.292770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616280 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -148.281 Base-Backbone interact. energy: -1.042 local terms energy: -148.250227 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -452.083075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346015 (E_RNA) where: Base-Base interactions energy: -333.999 where: short stacking energy: -114.528 Base-Backbone interact. energy: 1.297 local terms energy: -120.644317 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -478.791868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351465 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.612 local terms energy: -124.224845 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -577.527070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184029 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.001 local terms energy: -166.524343 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.919 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -576.451989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864583 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.009 local terms energy: -163.696672 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -559.528917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882175 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.042 local terms energy: -156.831005 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -557.738449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473134 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.008 local terms energy: -160.212039 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -547.204318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187806 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.016 local terms energy: -155.509687 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -539.821533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581188 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.416 local terms energy: -152.717712 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -497.474518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.074628 (E_RNA) where: Base-Base interactions energy: -366.839 where: short stacking energy: -139.281 Base-Backbone interact. energy: 1.327 local terms energy: -132.562893 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -534.621248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024982 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.122 local terms energy: -141.508092 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -434.814666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.814666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.866147 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -117.779 Base-Backbone interact. energy: 0.411 local terms energy: -112.814373 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -480.369255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357029 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -133.292 Base-Backbone interact. energy: 1.695 local terms energy: -123.180070 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -575.861211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288437 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -163.544219 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.866 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -571.265660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978491 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.003 local terms energy: -166.560309 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -570.125167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232781 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.157 local terms energy: -157.311466 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -550.835798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845298 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.588 local terms energy: -150.397348 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.359 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -559.805407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.096261 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.156 local terms energy: -150.762927 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -539.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003618 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.080 local terms energy: -147.212347 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.429 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -547.001550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430984 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.759045 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.249 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -482.361824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284377 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.724 local terms energy: -137.126752 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -485.648624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.648624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.766953 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.749 local terms energy: -133.603012 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -411.090908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.090908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.547754 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -102.036 Base-Backbone interact. energy: 0.070 local terms energy: -103.198955 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 2.457 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -576.058319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632760 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.005 local terms energy: -166.322108 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.536 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -564.907308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092368 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.002 local terms energy: -163.000070 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -571.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949758 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.000 local terms energy: -157.907127 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -560.437766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739983 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.105347 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.648 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -557.807496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100405 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.747 local terms energy: -157.851312 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -551.027084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565473 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.025 local terms energy: -152.418125 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -539.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645138 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.631 local terms energy: -157.886057 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -482.106754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534711 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -122.070 Base-Backbone interact. energy: 0.659 local terms energy: -140.245682 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.294 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -480.105696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193198 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -134.483 Base-Backbone interact. energy: 6.391 local terms energy: -127.145240 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -408.002933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.002933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.966161 (E_RNA) where: Base-Base interactions energy: -306.173 where: short stacking energy: -104.417 Base-Backbone interact. energy: 0.296 local terms energy: -105.088703 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -583.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117561 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.001 local terms energy: -169.941407 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -51.211 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -570.167027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318242 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.007 local terms energy: -159.755416 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.690 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -571.915535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257163 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.000609 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.344 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -560.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453976 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.000 local terms energy: -159.475234 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.064 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -563.833076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439678 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.043 local terms energy: -162.947075 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.214 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: 392 Temperature: 1.150000 Total energy: -544.057588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292398 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.018 local terms energy: -155.461284 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -47.779 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -504.335592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098341 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.517 local terms energy: -133.474697 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -40.102 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -545.584893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.343418 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -148.484 Base-Backbone interact. energy: 2.322 local terms energy: -152.798000 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -51.141 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -461.282023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.434391 (E_RNA) where: Base-Base interactions energy: -343.010 where: short stacking energy: -134.725 Base-Backbone interact. energy: -1.887 local terms energy: -117.537312 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -441.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.388267 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.414 local terms energy: -114.101352 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -31.524 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -576.435505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610319 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.574 local terms energy: -168.377879 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -570.746618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853902 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.166 local terms energy: -158.371577 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478177 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.003 local terms energy: -162.430861 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.535 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -559.281408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427781 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.151629 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -552.779590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088765 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.001 local terms energy: -153.821803 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.869 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -509.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225710 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.741 local terms energy: -140.466784 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -529.618810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973085 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.211 local terms energy: -147.177156 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.201 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -483.267243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818912 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -119.310 Base-Backbone interact. energy: 0.638 local terms energy: -131.618812 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -516.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.992534 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.020 local terms energy: -146.341766 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -47.862 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -446.719072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555015 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -118.988 Base-Backbone interact. energy: 0.591 local terms energy: -132.537100 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -579.649558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.649558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782312 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.001 local terms energy: -171.692537 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.347 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -562.376041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633880 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.001 local terms energy: -158.312034 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -562.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.421329 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.018 local terms energy: -159.025176 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -553.295279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788831 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.000 local terms energy: -153.310178 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -519.489102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021256 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -136.882 Base-Backbone interact. energy: 3.959 local terms energy: -150.582035 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -549.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897096 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.280 local terms energy: -146.247671 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.609 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: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -498.131290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.131290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.590358 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -130.924 Base-Backbone interact. energy: -1.455 local terms energy: -136.507794 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -524.148955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799031 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.908 local terms energy: -149.573882 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -516.428205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.428205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180357 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.035 local terms energy: -137.727199 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -426.478130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.478130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.439915 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -111.266 Base-Backbone interact. energy: 0.648 local terms energy: -113.433667 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -574.166106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711226 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.141078 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.272 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819817 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.124 local terms energy: -166.743350 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -565.814580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987169 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.011 local terms energy: -157.549062 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.656 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -567.912173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482867 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.000 local terms energy: -161.110625 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.626 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: 395 Temperature: 1.100000 Total energy: -518.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.046439 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.164 local terms energy: -138.929448 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -540.550481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101122 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.001 local terms energy: -148.298522 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -485.900118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.431863 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.403 local terms energy: -123.870400 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -528.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.353754 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.003 local terms energy: -145.916560 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -523.067673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570458 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.003 local terms energy: -147.838372 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -419.362251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.362251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.656789 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.172 local terms energy: -110.667976 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -579.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198345 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.005 local terms energy: -170.455669 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -52.048 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: 396 Temperature: 0.950000 Total energy: -570.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514812 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.000 local terms energy: -162.177740 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -567.836822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455647 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.157 local terms energy: -160.456693 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -553.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105950 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.212 local terms energy: -156.682093 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -545.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454260 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.149 local terms energy: -139.426776 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -514.676569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.116695 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -144.384 Base-Backbone interact. energy: 0.090 local terms energy: -135.148257 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -533.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.602922 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.295 local terms energy: -140.009014 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -475.140535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533907 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.235 local terms energy: -116.562266 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -8.114 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.393 (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: 396 Temperature: 1.300000 Total energy: -521.467005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068691 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.001 local terms energy: -138.871297 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.403 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -421.336802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.336802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.151493 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.940 local terms energy: -115.468387 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -581.284559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506106 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.001 local terms energy: -165.994948 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -572.431104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529863 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.846493 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -568.798795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319279 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.165 local terms energy: -165.373523 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -568.697219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074801 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.003 local terms energy: -161.368353 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -554.435461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075863 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.001 local terms energy: -153.810336 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -52.878 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -550.027780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509266 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.001 local terms energy: -149.471311 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -495.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076271 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.537 local terms energy: -135.639017 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -529.911076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512093 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.239 local terms energy: -138.568955 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -498.173806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232604 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -129.177 Base-Backbone interact. energy: 2.092 local terms energy: -139.171231 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -402.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105014 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -97.649 Base-Backbone interact. energy: -1.108 local terms energy: -111.265053 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -579.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504501 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.002 local terms energy: -160.750571 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -568.521788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747475 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.002 local terms energy: -156.454373 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -569.770022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131368 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.335 local terms energy: -167.423455 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -557.644821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982858 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.000 local terms energy: -152.360392 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -546.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381541 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.043 local terms energy: -162.163550 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -535.489369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721041 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.004 local terms energy: -148.840571 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -538.120896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808586 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.000 local terms energy: -152.600507 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -495.510125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218752 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.687 local terms energy: -138.097412 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -484.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.529988 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.771 local terms energy: -126.263584 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -403.013187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.013187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.597276 (E_RNA) where: Base-Base interactions energy: -281.266 where: short stacking energy: -99.510 Base-Backbone interact. energy: 0.210 local terms energy: -126.541174 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -33.987 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -578.568086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016869 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.000 local terms energy: -166.888984 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.957 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -570.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095356 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.241 local terms energy: -163.871459 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.372 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -569.812074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110667 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.001 local terms energy: -166.694975 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -546.657646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173786 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.193 local terms energy: -143.989447 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.701 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -544.348071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628552 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.002 local terms energy: -154.280173 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.239400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637803 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.533612 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -537.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648638 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.001 local terms energy: -143.137186 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -485.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289743 (E_RNA) where: Base-Base interactions energy: -349.255 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.955 local terms energy: -138.079984 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -483.101080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.101080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.273838 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.287 local terms energy: -121.869419 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 3.173 (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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -424.569234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.569234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.002391 (E_RNA) where: Base-Base interactions energy: -306.166 where: short stacking energy: -120.829 Base-Backbone interact. energy: -1.583 local terms energy: -126.253541 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -576.933421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209156 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.008 local terms energy: -165.507855 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -567.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929745 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.172 local terms energy: -165.337877 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -557.281918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501688 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.006 local terms energy: -154.294997 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.269 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -549.573140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022184 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.005 local terms energy: -149.778719 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.918 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -574.212520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365584 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.000 local terms energy: -159.272623 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -49.007 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: 400 Temperature: 1.150000 Total energy: -546.093912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612085 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.000 local terms energy: -153.829539 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.405094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107999 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.001 local terms energy: -142.888448 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -471.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143357 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -126.226 Base-Backbone interact. energy: 3.996 local terms energy: -121.705491 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -38.210 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -482.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677122 (E_RNA) where: Base-Base interactions energy: -363.471 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.146 local terms energy: -118.060044 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.760 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -433.612495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.612495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.562049 (E_RNA) where: Base-Base interactions energy: -311.466 where: short stacking energy: -108.192 Base-Backbone interact. energy: -1.390 local terms energy: -128.706126 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -581.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399381 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.002 local terms energy: -164.170569 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.860 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -574.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696728 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.005 local terms energy: -166.546260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -565.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838315 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.289 local terms energy: -157.456745 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -551.109584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455257 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.004 local terms energy: -148.620294 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -542.669595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.669595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.096740 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.002 local terms energy: -155.050116 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -539.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570070 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.001 local terms energy: -145.959122 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -521.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.127985 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.012 local terms energy: -134.352373 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -485.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.579549 (E_RNA) where: Base-Base interactions energy: -364.221 where: short stacking energy: -139.608 Base-Backbone interact. energy: 1.230 local terms energy: -123.770588 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -453.093158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.093158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.858165 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -123.092 Base-Backbone interact. energy: -1.400 local terms energy: -119.445067 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -37.138 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -440.367020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.570590 (E_RNA) where: Base-Base interactions energy: -313.460 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.534 local terms energy: -129.576613 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -568.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815854 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.010 local terms energy: -156.209842 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -572.054358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488482 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.002 local terms energy: -168.773879 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -566.611388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350683 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.001 local terms energy: -163.262127 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -563.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050499 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.041 local terms energy: -159.093927 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -551.315340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.315340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600238 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.211 local terms energy: -147.549797 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -553.249455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387733 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.003 local terms energy: -164.208761 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -535.398212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.194280 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.179060 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -481.614671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.614671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993095 (E_RNA) where: Base-Base interactions energy: -361.072 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.650 local terms energy: -120.466523 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -429.850516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.850516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.482220 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -109.742 Base-Backbone interact. energy: -0.432 local terms energy: -112.708519 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -462.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.045364 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -126.625 Base-Backbone interact. energy: 0.953 local terms energy: -118.207004 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.103 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -571.612260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681206 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.001 local terms energy: -162.576958 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -573.990865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365274 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.045 local terms energy: -170.540209 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -575.484831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.710468 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.948337 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -550.966031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210317 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.009 local terms energy: -154.847090 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -556.576871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.576871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864269 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.005 local terms energy: -151.442322 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -542.006050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.006050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794719 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.042 local terms energy: -150.141926 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -552.783757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123046 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.001 local terms energy: -154.901902 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -47.598 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -446.424651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.424651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.736089 (E_RNA) where: Base-Base interactions energy: -326.294 where: short stacking energy: -117.076 Base-Backbone interact. energy: 1.795 local terms energy: -124.237483 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -463.893418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.235120 (E_RNA) where: Base-Base interactions energy: -335.941 where: short stacking energy: -124.689 Base-Backbone interact. energy: 0.185 local terms energy: -132.479546 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -463.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.481284 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.448 local terms energy: -115.960692 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -575.316905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654492 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.006 local terms energy: -163.542943 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -566.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223139 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.002 local terms energy: -159.730939 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -558.781087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096482 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.000 local terms energy: -161.307080 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.440 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -564.544588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698133 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.670958 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -555.229289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856604 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.156 local terms energy: -159.134812 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -548.417162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810707 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.013 local terms energy: -151.953406 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.172 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -531.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130157 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.027 local terms energy: -142.025860 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -49.824 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -473.812252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670808 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -133.228 Base-Backbone interact. energy: 0.115 local terms energy: -127.208824 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.859 (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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -455.064816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679402 (E_RNA) where: Base-Base interactions energy: -336.138 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.820 local terms energy: -119.721482 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -437.961183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.961183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.489463 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -113.148 Base-Backbone interact. energy: -1.254 local terms energy: -111.920260 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -579.723217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793029 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.157 local terms energy: -170.582495 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -53.168 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -578.244790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484729 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.000 local terms energy: -163.121263 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -563.284512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370708 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.283 local terms energy: -156.650492 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.824 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: 405 Temperature: 1.050000 Total energy: -555.823477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957964 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.002 local terms energy: -160.704948 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -553.714621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.714621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160794 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.041 local terms energy: -152.198232 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -552.948616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344431 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.004 local terms energy: -150.660488 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.918 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: 405 Temperature: 1.200000 Total energy: -551.894708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943444 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.000 local terms energy: -159.658386 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -435.563334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.612369 (E_RNA) where: Base-Base interactions energy: -324.564 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.440 local terms energy: -114.607801 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -454.795263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197151 (E_RNA) where: Base-Base interactions energy: -342.349 where: short stacking energy: -118.037 Base-Backbone interact. energy: 1.463 local terms energy: -116.332023 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -461.426689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.110371 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -131.518 Base-Backbone interact. energy: -2.006 local terms energy: -124.043012 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -571.602658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751421 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.001 local terms energy: -161.687097 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -567.539886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822676 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.218 local terms energy: -161.412730 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -560.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642103 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.001 local terms energy: -155.645463 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.405 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.172989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568208 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.000 local terms energy: -164.202746 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -543.096161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.096161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241764 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.280 local terms energy: -149.527379 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.621 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: 406 Temperature: 1.150000 Total energy: -545.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623641 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.004 local terms energy: -156.151725 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -542.192858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593154 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.000 local terms energy: -150.579146 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.464 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -450.608868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040550 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -123.677 Base-Backbone interact. energy: -1.436 local terms energy: -134.323616 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -467.541341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.541341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.268852 (E_RNA) where: Base-Base interactions energy: -345.398 where: short stacking energy: -131.315 Base-Backbone interact. energy: 0.470 local terms energy: -124.686667 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -461.522132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.522132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.351078 (E_RNA) where: Base-Base interactions energy: -338.756 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.941 local terms energy: -124.030236 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.829 (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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -578.454942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.454942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618885 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.002 local terms energy: -160.959104 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -52.127 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -577.189829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448495 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.241 local terms energy: -160.134347 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.418 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: 407 Temperature: 1.000000 Total energy: -553.704555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137267 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.005 local terms energy: -157.328841 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -557.155483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709710 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.041 local terms energy: -163.876943 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.884 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -546.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107492 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.044 local terms energy: -142.494803 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.366 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: 407 Temperature: 1.150000 Total energy: -536.875224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410786 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.003 local terms energy: -141.497576 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.361 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -526.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298691 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.002 local terms energy: -138.715379 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -461.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.063053 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.356 local terms energy: -122.820440 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -441.108608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.108608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.083893 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -109.897 Base-Backbone interact. energy: 1.132 local terms energy: -115.042437 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -453.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233046 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -119.608 Base-Backbone interact. energy: 0.183 local terms energy: -123.352261 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -574.626654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190729 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.021 local terms energy: -161.930840 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -576.254465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415690 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.000 local terms energy: -161.053488 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -558.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023030 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.070 local terms energy: -165.455373 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -556.025093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347704 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.039 local terms energy: -154.835899 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -550.244277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.244277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663614 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.001 local terms energy: -158.498403 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -550.783232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.051582 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.008 local terms energy: -150.721001 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -50.176 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -532.179411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372944 (E_RNA) where: Base-Base interactions energy: -395.013 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.245 local terms energy: -137.114407 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -475.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163937 (E_RNA) where: Base-Base interactions energy: -341.515 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.041 local terms energy: -136.607735 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -454.066550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408021 (E_RNA) where: Base-Base interactions energy: -336.701 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.424 local terms energy: -122.282428 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -432.606735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.606735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484578 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -109.602 Base-Backbone interact. energy: 0.333 local terms energy: -117.519622 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -574.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096980 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.003 local terms energy: -162.964829 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.543 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: 409 Temperature: 0.950000 Total energy: -582.514874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928070 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -170.383115 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -567.462251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934982 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.004 local terms energy: -164.815047 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.476 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: 409 Temperature: 1.050000 Total energy: -553.442736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085860 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.280 local terms energy: -156.764225 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -553.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639685 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.019 local terms energy: -157.952375 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.337 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -548.450352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832768 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.004 local terms energy: -154.515768 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.874 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -539.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436546 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.213 local terms energy: -149.053255 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -483.071412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.071412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036304 (E_RNA) where: Base-Base interactions energy: -359.555 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.172 local terms energy: -125.418011 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 1.965 (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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -458.138014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.827050 (E_RNA) where: Base-Base interactions energy: -344.954 where: short stacking energy: -120.235 Base-Backbone interact. energy: 0.471 local terms energy: -114.858961 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -419.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.539544 (E_RNA) where: Base-Base interactions energy: -299.248 where: short stacking energy: -109.992 Base-Backbone interact. energy: 0.968 local terms energy: -126.188232 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -578.812240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001929 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.832101 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -51.296 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -565.549707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733786 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.003 local terms energy: -161.660884 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -553.344162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805640 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.005 local terms energy: -144.861385 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -561.869479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660977 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.009 local terms energy: -159.039312 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262211 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.000 local terms energy: -154.762326 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.914 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -549.326986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641364 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.000 local terms energy: -154.264164 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -541.932227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218631 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.020 local terms energy: -157.786328 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -456.845313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.845313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525552 (E_RNA) where: Base-Base interactions energy: -336.300 where: short stacking energy: -118.783 Base-Backbone interact. energy: 1.688 local terms energy: -126.913951 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 4.680 (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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -412.251280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.251280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.531639 (E_RNA) where: Base-Base interactions energy: -308.491 where: short stacking energy: -103.889 Base-Backbone interact. energy: 0.820 local terms energy: -106.861018 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -443.166188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.166188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.671675 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -108.719 Base-Backbone interact. energy: -1.497 local terms energy: -134.587405 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -576.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145542 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.002 local terms energy: -160.531140 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.313 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -573.376201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891815 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.003 local terms energy: -164.214384 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.222 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -563.131776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365072 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.125 local terms energy: -153.882548 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.322 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -560.261857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398314 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.032 local terms energy: -152.147404 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.349 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -562.276209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495356 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.002 local terms energy: -160.846789 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.791 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -542.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347623 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.009 local terms energy: -151.327325 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -541.567985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702944 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.001 local terms energy: -142.951136 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -48.981 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -455.409932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.371419 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -128.135 Base-Backbone interact. energy: 1.372 local terms energy: -118.377884 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -440.436407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.436407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683318 (E_RNA) where: Base-Base interactions energy: -314.575 where: short stacking energy: -114.715 Base-Backbone interact. energy: -1.793 local terms energy: -130.315207 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -447.249808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.950051 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.175 local terms energy: -130.727127 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -589.453956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015798 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.239 local terms energy: -169.739060 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -50.087 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.802020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003361 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.632 local terms energy: -170.940570 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.166 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -552.676702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799967 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.001 local terms energy: -155.720648 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -551.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390398 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.480 local terms energy: -155.817517 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -549.319390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006203 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.002 local terms energy: -148.680834 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.080 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -533.686968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090896 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.299 local terms energy: -145.434185 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -538.847978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.619048 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.166 local terms energy: -152.086208 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -466.912795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.912795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765880 (E_RNA) where: Base-Base interactions energy: -342.544 where: short stacking energy: -121.989 Base-Backbone interact. energy: -0.438 local terms energy: -126.784338 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -447.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.135818 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.117 local terms energy: -124.696386 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -434.561153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.916631 (E_RNA) where: Base-Base interactions energy: -318.352 where: short stacking energy: -119.390 Base-Backbone interact. energy: 0.937 local terms energy: -120.501237 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -579.883949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.158482 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.413 local terms energy: -167.386574 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -575.932174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655959 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.032034 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -562.853803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186792 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.009 local terms energy: -160.186247 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -552.543896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731418 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.009 local terms energy: -155.364320 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.182 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -550.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719218 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -147.254 Base-Backbone interact. energy: 0.315 local terms energy: -161.208977 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -552.997472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541479 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.003971 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.486 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -540.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369805 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.058 local terms energy: -155.479641 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -49.232 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -462.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561378 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -128.923 Base-Backbone interact. energy: 1.226 local terms energy: -105.553687 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -472.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307074 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -132.623 Base-Backbone interact. energy: 1.634 local terms energy: -121.009584 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -437.045923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.045923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.458802 (E_RNA) where: Base-Base interactions energy: -323.254 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.748 local terms energy: -115.456513 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -584.235635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528420 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.000 local terms energy: -171.943536 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -52.007 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -570.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983897 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.001 local terms energy: -164.801648 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -563.663173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856227 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.015 local terms energy: -155.951875 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -550.065124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.512187 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.123 local terms energy: -151.115465 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -542.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692385 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.000 local terms energy: -144.826720 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -542.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878357 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.449 local terms energy: -147.466287 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -481.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.494546 (E_RNA) where: Base-Base interactions energy: -349.498 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.789 local terms energy: -132.207776 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -39.486 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -524.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270797 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.009 local terms energy: -137.621982 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -447.521152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.521152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863198 (E_RNA) where: Base-Base interactions energy: -325.669 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.096 local terms energy: -126.098270 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 4.342 (S_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: 414 Temperature: 1.350000 Total energy: -456.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975329 (E_RNA) where: Base-Base interactions energy: -327.938 where: short stacking energy: -111.974 Base-Backbone interact. energy: 0.478 local terms energy: -129.515330 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -581.891672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065081 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.280 local terms energy: -160.338851 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -562.652022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.872262 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.002 local terms energy: -151.260308 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -567.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888324 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.002 local terms energy: -163.660768 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -52.193 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: 415 Temperature: 1.050000 Total energy: -553.748587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983127 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.280 local terms energy: -156.514163 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.709 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: 415 Temperature: 1.100000 Total energy: -546.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771184 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.083 local terms energy: -153.807851 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -544.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520851 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.003 local terms energy: -141.455749 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -482.028490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.028490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753905 (E_RNA) where: Base-Base interactions energy: -346.410 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.029 local terms energy: -138.314210 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 2.725 (S_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: 415 Temperature: 1.250000 Total energy: -540.325483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.325483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788067 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.540308 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.843 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -455.597875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600046 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -107.886 Base-Backbone interact. energy: 1.762 local terms energy: -134.995628 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.533 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -466.930750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.930750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.163782 (E_RNA) where: Base-Base interactions energy: -350.943 where: short stacking energy: -130.927 Base-Backbone interact. energy: 1.449 local terms energy: -118.669947 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -576.918939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040238 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -165.667711 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.436 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -581.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761475 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.001 local terms energy: -165.745188 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -570.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877574 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.000 local terms energy: -162.533410 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -548.553852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860152 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.267236 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -542.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349397 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.963388 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -548.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706393 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.003 local terms energy: -158.839366 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.117 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -550.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957003 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -152.673 Base-Backbone interact. energy: 0.399 local terms energy: -150.914804 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -51.820 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -471.928743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163242 (E_RNA) where: Base-Base interactions energy: -350.491 where: short stacking energy: -123.813 Base-Backbone interact. energy: 3.022 local terms energy: -125.694342 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 1.234 (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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -477.964368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571015 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.022 local terms energy: -131.615274 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -34.669 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -433.216328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.216328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920201 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -116.887 Base-Backbone interact. energy: 0.248 local terms energy: -117.264845 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -572.053753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239912 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.003 local terms energy: -155.652374 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -570.928917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214027 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -160.244344 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -567.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485041 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.002 local terms energy: -160.170793 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.852 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -566.058732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286103 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.001 local terms energy: -154.491231 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.521 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: 417 Temperature: 1.100000 Total energy: -559.309837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733025 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.279 local terms energy: -162.838369 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -545.915392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216347 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.197947 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -543.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129897 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.005 local terms energy: -150.116331 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -474.848749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.848749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390395 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -132.712 Base-Backbone interact. energy: 3.849 local terms energy: -123.538678 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 5.542 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -456.009657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.009657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.699159 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -124.394 Base-Backbone interact. energy: 0.802 local terms energy: -120.535633 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -429.860561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.860561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426676 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.240 local terms energy: -119.788837 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -583.649200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985449 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.000 local terms energy: -162.003258 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -558.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584746 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.099 local terms energy: -148.175754 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -554.401161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.839088 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.004 local terms energy: -155.000859 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -558.089010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674352 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.001 local terms energy: -156.561318 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.545 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -555.210987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526092 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.517970 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -536.104518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504002 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.041 local terms energy: -144.920805 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -533.285829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.406385 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.001 local terms energy: -149.127333 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.729 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -485.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475551 (E_RNA) where: Base-Base interactions energy: -359.328 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.761 local terms energy: -126.386296 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -460.503668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.503668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.621878 (E_RNA) where: Base-Base interactions energy: -340.215 where: short stacking energy: -127.828 Base-Backbone interact. energy: -1.319 local terms energy: -123.088306 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -453.330214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.330214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.847416 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -118.977 Base-Backbone interact. energy: -1.808 local terms energy: -117.394775 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -578.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248912 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.000 local terms energy: -168.264376 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -572.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544834 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.004 local terms energy: -158.541790 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -556.374753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632957 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -151.251 Base-Backbone interact. energy: 1.279 local terms energy: -146.545345 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -556.067132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934744 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.203 local terms energy: -156.766585 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -558.141488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237503 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.065370 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -546.168568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270488 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.001 local terms energy: -148.116141 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -544.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690112 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.200 local terms energy: -154.772715 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.458 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: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -471.636759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.374853 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.593 local terms energy: -122.956525 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -465.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.010244 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.415 local terms energy: -114.166576 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -467.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.366738 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -129.660 Base-Backbone interact. energy: 4.416 local terms energy: -120.974471 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -571.954766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179405 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.042 local terms energy: -159.655773 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -574.303655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594549 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.290 local terms energy: -161.970127 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -562.725917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061523 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.008 local terms energy: -161.322917 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -554.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331393 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -155.764 Base-Backbone interact. energy: 1.292 local terms energy: -148.417496 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -562.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608062 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.002 local terms energy: -159.989164 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.982 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: 420 Temperature: 1.150000 Total energy: -540.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836755 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.001 local terms energy: -154.174071 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -535.230851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778282 (E_RNA) where: Base-Base interactions energy: -392.541 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.004 local terms energy: -143.233038 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -48.708 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: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -461.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023616 (E_RNA) where: Base-Base interactions energy: -337.890 where: short stacking energy: -125.820 Base-Backbone interact. energy: -1.081 local terms energy: -128.052602 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -460.985275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.566853 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.383 local terms energy: -119.386500 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.791 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -437.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.403784 (E_RNA) where: Base-Base interactions energy: -326.343 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.891 local terms energy: -120.708384 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -566.163159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558402 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.003 local terms energy: -157.119517 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.223 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -575.084764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515952 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.000 local terms energy: -168.459312 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -574.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413387 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.003 local terms energy: -163.853249 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -553.534421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929002 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.005 local terms energy: -155.761988 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -557.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297836 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.578 local terms energy: -160.409290 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -542.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196049 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.285 local terms energy: -140.433863 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -533.138001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768265 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.017 local terms energy: -146.069844 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.580 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -473.347508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.951682 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.525 local terms energy: -115.745673 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.640 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -458.020174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.020174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864942 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -127.258 Base-Backbone interact. energy: 1.357 local terms energy: -124.858589 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -437.610670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.610670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.277971 (E_RNA) where: Base-Base interactions energy: -319.662 where: short stacking energy: -119.813 Base-Backbone interact. energy: 3.560 local terms energy: -127.190665 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -583.224076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565390 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.015 local terms energy: -167.681046 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.928 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -559.634418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902293 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.005 local terms energy: -161.355756 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -570.700920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989558 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.008 local terms energy: -164.437349 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -559.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347542 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.011 local terms energy: -148.214887 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -50.707 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: 422 Temperature: 1.100000 Total energy: -549.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015078 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.001 local terms energy: -144.954362 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -546.866913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031322 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.004 local terms energy: -155.377915 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.079 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -533.690346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240887 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.006 local terms energy: -148.250602 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -487.850175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.138154 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -129.297 Base-Backbone interact. energy: 0.296 local terms energy: -124.208727 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -35.036 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -453.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321237 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -120.272 Base-Backbone interact. energy: 1.121 local terms energy: -118.696029 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -476.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677901 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.584 local terms energy: -116.156360 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -37.465 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -571.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229992 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.002 local terms energy: -161.346451 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -52.146 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -571.529828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703980 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.001 local terms energy: -163.888090 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -551.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219883 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.323 local terms energy: -160.373311 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -560.981794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170069 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.002 local terms energy: -159.175881 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -557.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338748 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.006 local terms energy: -159.747892 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -550.198777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440141 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.399 local terms energy: -150.037792 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -539.206644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737615 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.003 local terms energy: -144.273218 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -488.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.923035 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.380 local terms energy: -125.943521 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -476.429624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415338 (E_RNA) where: Base-Base interactions energy: -355.169 where: short stacking energy: -130.833 Base-Backbone interact. energy: 2.463 local terms energy: -124.710065 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -443.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080874 (E_RNA) where: Base-Base interactions energy: -331.070 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.094 local terms energy: -118.916449 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -581.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445982 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -168.853843 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -572.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694377 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.592 local terms energy: -162.728646 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -50.840 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -563.454192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988844 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.427153 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.058 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -551.095089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182061 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -144.270059 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -548.120729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741373 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.013914 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.933 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -541.550775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.043573 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.001 local terms energy: -144.073613 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -532.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958333 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.285 local terms energy: -141.055395 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -476.075976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.075976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089774 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -126.861 Base-Backbone interact. energy: 0.323 local terms energy: -131.239580 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -463.748034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.748034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334246 (E_RNA) where: Base-Base interactions energy: -347.723 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.915 local terms energy: -115.696070 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -458.634454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.634454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370910 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -128.391 Base-Backbone interact. energy: 4.457 local terms energy: -117.047225 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -577.939753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250128 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.000 local terms energy: -169.845072 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -568.390661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766640 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -156.828510 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -557.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249742 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.006 local terms energy: -159.494748 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.662 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -550.290636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660195 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.042 local terms energy: -145.015474 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.341 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -551.092495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529222 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -156.059127 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -547.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046109 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.850655 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -535.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506887 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.000 local terms energy: -140.557740 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -473.816748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182115 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.959 local terms energy: -126.427109 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -485.938043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.953232 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.093 local terms energy: -117.999995 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -447.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.882728 (E_RNA) where: Base-Base interactions energy: -329.035 where: short stacking energy: -120.332 Base-Backbone interact. energy: 1.673 local terms energy: -124.520399 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -578.864396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129901 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.005 local terms energy: -168.001535 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -563.706657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983589 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.002 local terms energy: -146.896087 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -561.030637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396355 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.003 local terms energy: -148.597770 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.735131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.735131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068714 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.002 local terms energy: -162.616857 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -544.849851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376814 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.042 local terms energy: -153.578932 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -542.921360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.921360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579210 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.000 local terms energy: -152.987798 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -536.949841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.416847 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.002 local terms energy: -140.099911 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.321 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -475.406329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.406329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.346291 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.730 local terms energy: -116.684448 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -471.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.639404 (E_RNA) where: Base-Base interactions energy: -350.886 where: short stacking energy: -131.268 Base-Backbone interact. energy: -1.754 local terms energy: -118.999571 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -37.861 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -476.083321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.060775 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.612 local terms energy: -128.041043 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.076 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -580.397745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466700 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.641595 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -574.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012097 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.004 local terms energy: -167.140896 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -557.645712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834531 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -157.050 Base-Backbone interact. energy: 0.422 local terms energy: -153.444461 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -50.124 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: 427 Temperature: 1.050000 Total energy: -555.612293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776093 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.004 local terms energy: -141.381909 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -548.842193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.128179 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.002 local terms energy: -149.745156 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -547.625343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978220 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.042 local terms energy: -149.207813 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.789 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -533.773789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.230184 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.001 local terms energy: -148.661312 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -475.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.579274 (E_RNA) where: Base-Base interactions energy: -339.915 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.005 local terms energy: -136.659222 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -485.361954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.361954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744619 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -133.586 Base-Backbone interact. energy: 1.425 local terms energy: -126.060706 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -456.823067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.823067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322020 (E_RNA) where: Base-Base interactions energy: -329.228 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.934 local terms energy: -129.159445 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -578.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697870 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.001 local terms energy: -166.318281 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.341 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: 428 Temperature: 0.950000 Total energy: -574.878220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124395 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.003 local terms energy: -161.319486 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.485 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -553.858042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038380 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.520 local terms energy: -149.702242 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.139 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: 428 Temperature: 1.050000 Total energy: -553.526784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720243 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.001 local terms energy: -149.931652 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -556.853698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365003 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.003 local terms energy: -157.158533 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.596 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -555.666221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340121 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.894493 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -488.898692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.898692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847728 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.526 local terms energy: -136.025027 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -529.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985134 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.213 local terms energy: -153.025808 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.922 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -486.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524880 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -131.098 Base-Backbone interact. energy: 1.403 local terms energy: -125.170434 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -36.796 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -472.727697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.734413 (E_RNA) where: Base-Base interactions energy: -342.485 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.317 local terms energy: -130.932462 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -583.504705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593738 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.001 local terms energy: -166.581823 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -569.726744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880128 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.000 local terms energy: -160.698104 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -50.964 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: 429 Temperature: 1.000000 Total energy: -562.707847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037847 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.402 local terms energy: -152.014617 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -555.960271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293945 (E_RNA) where: Base-Base interactions energy: -385.794 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.001 local terms energy: -170.499053 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.495 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -555.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802062 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.003 local terms energy: -145.779395 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -551.459775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906785 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.000 local terms energy: -158.340029 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -470.440827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.722968 (E_RNA) where: Base-Base interactions energy: -346.689 where: short stacking energy: -126.606 Base-Backbone interact. energy: -1.061 local terms energy: -126.973213 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 4.282 (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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -521.201720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.201720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592854 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.001 local terms energy: -135.456000 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -467.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608019 (E_RNA) where: Base-Base interactions energy: -337.120 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.240 local terms energy: -132.248311 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.027 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -461.864348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063574 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -129.200 Base-Backbone interact. energy: -1.182 local terms energy: -117.537805 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -579.315767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928534 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.001 local terms energy: -167.263192 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -48.513 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -561.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992001 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.002 local terms energy: -157.465047 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.869 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -566.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741108 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.006 local terms energy: -161.654145 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.580 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.227544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.227544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972564 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.005 local terms energy: -152.261843 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.205 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -539.221571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629762 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.294 local terms energy: -140.641683 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.794 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -532.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.908312 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.002 local terms energy: -145.724904 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -535.015254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329225 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.463350 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -47.095 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -472.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834583 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.105 local terms energy: -119.885286 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -462.207429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.249665 (E_RNA) where: Base-Base interactions energy: -345.555 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.014 local terms energy: -117.680904 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -466.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.545196 (E_RNA) where: Base-Base interactions energy: -340.945 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.638 local terms energy: -126.961937 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -577.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435476 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.042 local terms energy: -167.774177 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.402 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -570.919289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047729 (E_RNA) where: Base-Base interactions energy: -410.340 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.005 local terms energy: -160.703214 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.669 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -561.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124656 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.282 local terms energy: -154.923578 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -553.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961540 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.011 local terms energy: -155.025634 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.588342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831913 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.293 local terms energy: -151.775594 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.707 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -546.089895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605992 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.003 local terms energy: -158.420773 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -515.732404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.732404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.155832 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.002 local terms energy: -130.961248 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -470.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945318 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -119.899 Base-Backbone interact. energy: 0.664 local terms energy: -130.833271 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -466.382853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.382853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691710 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -118.090 Base-Backbone interact. energy: 0.592 local terms energy: -131.660519 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -463.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.864467 (E_RNA) where: Base-Base interactions energy: -344.363 where: short stacking energy: -131.556 Base-Backbone interact. energy: 2.957 local terms energy: -123.458514 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -574.748466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975915 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.002 local terms energy: -155.598067 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.175 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -563.300989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580475 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.008 local terms energy: -157.604801 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -567.636374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968432 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.581 local terms energy: -162.388225 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -554.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.940470 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.611076 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -547.426860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224881 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.008 local terms energy: -154.641282 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -531.912819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.912819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320035 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.002 local terms energy: -155.458892 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -487.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.240038 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.968 local terms energy: -124.558114 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -484.318741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609273 (E_RNA) where: Base-Base interactions energy: -352.316 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.075 local terms energy: -133.958449 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -476.411114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.411114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357560 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.957 local terms energy: -121.254310 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -454.346051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803600 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.564 local terms energy: -125.672806 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -581.902327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123320 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.007 local terms energy: -168.281223 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -569.933653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394967 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.241 local terms energy: -164.244236 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -571.138231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319258 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.158 local terms energy: -168.572070 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.196421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626909 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.002 local terms energy: -152.079898 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.089 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -549.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414153 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.002 local terms energy: -150.485273 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.412 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -454.512000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.512000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.663734 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.254 local terms energy: -133.656968 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 6.152 (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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -519.400186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.702669 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.217 local terms energy: -133.039326 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.564 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -487.408953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913872 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -132.036 Base-Backbone interact. energy: 0.007 local terms energy: -117.469147 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -33.190 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -503.531517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418075 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -132.785 Base-Backbone interact. energy: -0.042 local terms energy: -129.238950 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -455.119564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.119564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199947 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -120.750 Base-Backbone interact. energy: 2.592 local terms energy: -124.777457 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -566.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911253 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -161.080 Base-Backbone interact. energy: 0.200 local terms energy: -150.712359 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -49.443 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -561.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262583 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.003 local terms energy: -153.802271 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -570.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845466 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.002 local terms energy: -158.839716 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.206 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -552.424185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674296 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.003 local terms energy: -160.332256 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.316 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -545.360022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608971 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.004 local terms energy: -139.848045 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.598 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -470.251525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.597328 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -126.358 Base-Backbone interact. energy: 0.793 local terms energy: -122.870665 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -534.060223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393662 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.001 local terms energy: -150.414498 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.207 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -471.802616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485591 (E_RNA) where: Base-Base interactions energy: -337.561 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.497 local terms energy: -136.427468 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -505.764497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539551 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.005 local terms energy: -150.164341 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -459.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.015330 (E_RNA) where: Base-Base interactions energy: -333.352 where: short stacking energy: -123.490 Base-Backbone interact. energy: 0.550 local terms energy: -131.213860 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -578.884407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098501 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.002 local terms energy: -167.107653 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -582.240896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610181 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.122 local terms energy: -164.593109 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.150 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -568.404642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110973 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.005 local terms energy: -162.231603 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.370 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -552.114687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179744 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.046 local terms energy: -156.485128 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -546.278915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533811 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.066 local terms energy: -162.589198 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -549.423379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480731 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.000 local terms energy: -153.437985 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.466 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -480.443271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.443271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299688 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -120.817 Base-Backbone interact. energy: 2.283 local terms energy: -137.186160 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -536.406560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.242708 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.002 local terms energy: -137.866062 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -455.026435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.026435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459923 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -126.211 Base-Backbone interact. energy: -1.121 local terms energy: -103.199654 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -35.352 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -466.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102243 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -119.692 Base-Backbone interact. energy: -1.823 local terms energy: -121.049482 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -583.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810897 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.001 local terms energy: -173.054681 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -567.701817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141912 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.000 local terms energy: -149.034553 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -565.878128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139699 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.003 local terms energy: -154.288656 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -550.876934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336297 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.005 local terms energy: -145.542275 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -560.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181125 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.008 local terms energy: -155.176043 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -532.122976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.122976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613997 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.277 local terms energy: -142.788357 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.744 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -532.429743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911878 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.001 local terms energy: -136.768022 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -47.814 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -455.485695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.485695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.244806 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.184 local terms energy: -101.377080 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -466.399138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911721 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -127.196 Base-Backbone interact. energy: 0.115 local terms energy: -123.614629 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -450.949572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.203996 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.486 local terms energy: -127.529837 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -577.445542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584191 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.003 local terms energy: -165.112318 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.385 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -568.217788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.217788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305041 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.001 local terms energy: -157.529342 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -565.359512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703943 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.004 local terms energy: -157.466203 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -554.539519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857159 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.001 local terms energy: -161.609321 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.611 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: 437 Temperature: 1.100000 Total energy: -550.410632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245399 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.003 local terms energy: -144.139676 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -535.785843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.124023 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.002 local terms energy: -148.671300 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.873 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -523.563692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221899 (E_RNA) where: Base-Base interactions energy: -388.521 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.002 local terms energy: -135.699458 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -45.328 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -485.661344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352460 (E_RNA) where: Base-Base interactions energy: -356.322 where: short stacking energy: -126.122 Base-Backbone interact. energy: 0.550 local terms energy: -130.581086 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -467.512200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.512200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899616 (E_RNA) where: Base-Base interactions energy: -330.443 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.255 local terms energy: -141.656258 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -469.705449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255942 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -125.544 Base-Backbone interact. energy: 1.001 local terms energy: -120.222915 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 4.550 (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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -580.952241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144039 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.024 local terms energy: -165.485687 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -575.740072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275854 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.001 local terms energy: -164.545665 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -563.571150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816981 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.962076 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -567.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159569 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.005 local terms energy: -159.859142 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -552.134906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877304 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.335964 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -524.234732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698497 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.023 local terms energy: -150.595910 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -47.243 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -528.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012578 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.606 local terms energy: -142.923913 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -480.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892402 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.537 local terms energy: -135.402148 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -455.812610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.812610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754049 (E_RNA) where: Base-Base interactions energy: -350.748 where: short stacking energy: -129.266 Base-Backbone interact. energy: 0.001 local terms energy: -110.127505 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -460.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.584849 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -118.095 Base-Backbone interact. energy: 1.951 local terms energy: -137.657294 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -580.647680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749068 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.002 local terms energy: -161.701017 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -562.289100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369819 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.239 local terms energy: -152.262029 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.466 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: 439 Temperature: 1.000000 Total energy: -560.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277478 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.216 local terms energy: -160.975942 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -563.746201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026341 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -152.151 Base-Backbone interact. energy: 0.445 local terms energy: -162.503611 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.213 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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -556.984437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392575 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.000 local terms energy: -162.880652 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.918 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -534.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015239 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.291 local terms energy: -147.976706 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.317702 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.008 local terms energy: -144.326511 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.417 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -488.223118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.223118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.354252 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -131.163 Base-Backbone interact. energy: 1.337 local terms energy: -126.166706 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -449.304436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.304436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.149296 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -114.820 Base-Backbone interact. energy: 0.425 local terms energy: -111.867112 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -433.513808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.513808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504216 (E_RNA) where: Base-Base interactions energy: -308.466 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.750 local terms energy: -127.288068 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -571.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526062 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -159.444857 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -571.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166853 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.346298 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.037 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -564.097112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195278 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.240 local terms energy: -156.797114 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.439 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -558.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395249 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.239 local terms energy: -152.807738 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -542.285242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732728 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.020 local terms energy: -145.094327 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -538.096952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355170 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.239 local terms energy: -142.219904 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -545.477132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685166 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.001 local terms energy: -145.578708 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.400 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: 440 Temperature: 1.250000 Total energy: -494.971644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096858 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -128.696 Base-Backbone interact. energy: 1.337 local terms energy: -138.657235 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -449.662121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.662121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690804 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.225 local terms energy: -119.810327 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -410.717433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.717433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.518694 (E_RNA) where: Base-Base interactions energy: -298.089 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.249 local terms energy: -120.180062 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 7.801 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -584.567880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695254 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.289 local terms energy: -166.219114 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -569.521057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743980 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.000 local terms energy: -164.443292 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -563.631318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823766 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.000 local terms energy: -150.504151 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -552.490027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980685 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.018 local terms energy: -152.199698 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -555.350343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677543 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.714540 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -544.304420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100315 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.123 local terms energy: -153.405091 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.960 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: 441 Temperature: 1.200000 Total energy: -533.352986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.352986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422355 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.005 local terms energy: -139.728771 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -485.042960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.042960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804106 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -130.900 Base-Backbone interact. energy: 0.419 local terms energy: -133.272777 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -36.497 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -436.698430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.741991 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -118.655 Base-Backbone interact. energy: 0.715 local terms energy: -114.752308 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -452.306278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.306278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643100 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -127.898 Base-Backbone interact. energy: 1.790 local terms energy: -128.126601 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -577.981971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227571 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.255308 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -52.406 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -574.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410076 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.000 local terms energy: -169.174997 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.732 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -564.581001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039165 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -151.485621 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -545.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756081 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.001 local terms energy: -146.267246 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -550.125456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455469 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.004 local terms energy: -158.311930 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -541.270378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635649 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.170 local terms energy: -145.477124 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -534.936933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318417 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.050 local terms energy: -150.598284 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.916 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -482.046229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.046229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.636656 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -121.206 Base-Backbone interact. energy: 0.784 local terms energy: -132.635306 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -447.836927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.836927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370940 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -122.819 Base-Backbone interact. energy: 0.525 local terms energy: -117.209732 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -399.918297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.918297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.727717 (E_RNA) where: Base-Base interactions energy: -300.407 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.081 local terms energy: -108.239152 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -7.744 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 8.809 (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: -570.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037534 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -165.330665 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -568.575780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569328 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.002 local terms energy: -163.308680 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.994 (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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -563.155659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392232 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.012 local terms energy: -154.345520 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.925 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -549.927584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679639 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.163 local terms energy: -163.127601 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -542.325309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557412 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.206 local terms energy: -144.949488 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -536.084526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435291 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -150.200 Base-Backbone interact. energy: 0.198 local terms energy: -148.042595 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -538.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.393901 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.494 local terms energy: -145.391979 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.783 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -478.384852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814386 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.826 local terms energy: -125.374138 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -476.371834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.878909 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -126.431 Base-Backbone interact. energy: 1.051 local terms energy: -133.868112 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -433.733907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.869211 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -111.017 Base-Backbone interact. energy: 0.868 local terms energy: -108.417394 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -568.138269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906467 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.000 local terms energy: -158.520924 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.296 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -572.392832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823792 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.290 local terms energy: -167.621520 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -567.387906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.387906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588023 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.000 local terms energy: -160.645447 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.034 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -556.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766643 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.002 local terms energy: -155.485166 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.251 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -549.626895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790189 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.041 local terms energy: -147.951655 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.910 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -532.549929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.732406 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.027 local terms energy: -143.985483 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -532.539108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.057080 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.046 local terms energy: -144.816194 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -50.417 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -468.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.881219 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -128.771 Base-Backbone interact. energy: 0.424 local terms energy: -128.262567 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 2.281 (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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -468.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968889 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -133.919 Base-Backbone interact. energy: 1.106 local terms energy: -107.619619 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -37.497 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -434.071807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.071807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.416932 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.209 local terms energy: -107.110571 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -574.615647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038938 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.001 local terms energy: -158.974395 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -50.008 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -567.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661150 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.214 local terms energy: -156.564530 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.532234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600975 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.004 local terms energy: -157.377568 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -51.107 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -550.090270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495535 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.172 local terms energy: -148.695337 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -541.875542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613258 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.002 local terms energy: -150.723281 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -537.492802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726651 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.001 local terms energy: -140.851169 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.893 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -524.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677440 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.006 local terms energy: -135.830949 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -494.783869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379064 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.644 local terms energy: -133.145228 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -40.325 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -468.265625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.265625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900488 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.044 local terms energy: -121.786846 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -459.635937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.635937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230999 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.253 local terms energy: -130.255450 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 1.595 (S_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: 446 Temperature: 0.900000 Total energy: -581.939120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187951 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.290 local terms energy: -161.276438 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -557.449995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619078 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.001 local terms energy: -151.719691 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -570.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760518 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.002 local terms energy: -164.281795 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -553.892288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.892288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658682 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.044 local terms energy: -159.172982 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -553.173554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485334 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.006 local terms energy: -155.298904 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.405 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -535.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.967793 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.005 local terms energy: -144.643459 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -523.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271936 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.208 local terms energy: -147.785766 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.897 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -480.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918468 (E_RNA) where: Base-Base interactions energy: -348.983 where: short stacking energy: -128.544 Base-Backbone interact. energy: 2.849 local terms energy: -135.784774 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -459.294590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.294590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.075943 (E_RNA) where: Base-Base interactions energy: -336.683 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.073 local terms energy: -123.425919 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -454.507051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.507051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.068589 (E_RNA) where: Base-Base interactions energy: -340.800 where: short stacking energy: -127.252 Base-Backbone interact. energy: 3.515 local terms energy: -120.129393 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914082 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.005 local terms energy: -160.589702 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.126 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: 447 Temperature: 0.950000 Total energy: -565.963170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151546 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.403 local terms energy: -152.270650 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -568.282122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781507 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.003 local terms energy: -161.453011 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -559.548576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848253 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -149.388614 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.158 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -541.915731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.915731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460952 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.002 local terms energy: -148.779609 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -530.168187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631095 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.011 local terms energy: -142.511275 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -525.622787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.622787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078170 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.007 local terms energy: -133.087614 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.202 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -471.383224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008579 (E_RNA) where: Base-Base interactions energy: -342.244 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.729 local terms energy: -130.035307 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -468.117416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.905340 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.934 local terms energy: -118.767254 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -459.284365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469559 (E_RNA) where: Base-Base interactions energy: -340.597 where: short stacking energy: -128.265 Base-Backbone interact. energy: 0.470 local terms energy: -121.342676 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -577.625363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651193 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.163 local terms energy: -156.802317 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -569.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818578 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.575 local terms energy: -156.751241 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.781 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -566.338339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582511 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.412 local terms energy: -155.597434 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -561.508179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718509 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.000 local terms energy: -153.530813 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.886 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -543.787430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.968883 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.575 local terms energy: -152.375612 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.158 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -544.899865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305750 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.012 local terms energy: -148.834561 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -527.975850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.477800 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.240 local terms energy: -137.526531 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -480.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564453 (E_RNA) where: Base-Base interactions energy: -344.272 where: short stacking energy: -125.703 Base-Backbone interact. energy: -0.062 local terms energy: -138.230219 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -456.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454919 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.032 local terms energy: -130.090656 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -429.250884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.250884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.112837 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -107.500 Base-Backbone interact. energy: 1.343 local terms energy: -112.254449 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -32.789 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -573.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596188 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.213 local terms energy: -161.364134 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.236 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -576.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924040 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.239 local terms energy: -160.927991 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -565.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315155 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -156.029272 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -565.637891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940206 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.042 local terms energy: -161.284780 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.223 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -541.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121833 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.007 local terms energy: -146.548329 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -546.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662304 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.004 local terms energy: -158.312296 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -536.956355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632605 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.003 local terms energy: -145.650610 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.007 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -470.901817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.901817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.858167 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -128.628 Base-Backbone interact. energy: 2.262 local terms energy: -138.200824 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -448.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.175909 (E_RNA) where: Base-Base interactions energy: -340.359 where: short stacking energy: -128.361 Base-Backbone interact. energy: 0.118 local terms energy: -109.935766 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 2.074 (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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -462.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.906069 (E_RNA) where: Base-Base interactions energy: -348.404 where: short stacking energy: -121.191 Base-Backbone interact. energy: 0.592 local terms energy: -116.094670 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -36.082 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -573.932225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954290 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.012 local terms energy: -157.934977 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.863 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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -564.242056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460551 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.001 local terms energy: -154.623936 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.749 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: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -562.211064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807109 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.002 local terms energy: -153.935164 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.438 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -568.842948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130743 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.001 local terms energy: -162.779990 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -541.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861568 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.033 local terms energy: -148.266567 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -543.678004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.968121 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.002 local terms energy: -148.574361 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.610 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: 450 Temperature: 1.200000 Total energy: -465.094410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303882 (E_RNA) where: Base-Base interactions energy: -339.652 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.126 local terms energy: -126.525830 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -527.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839194 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.005 local terms energy: -142.359688 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -470.460095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.864085 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.220 local terms energy: -120.790769 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -460.054343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.912099 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -129.376 Base-Backbone interact. energy: -0.337 local terms energy: -116.000162 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -583.129227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287072 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.000 local terms energy: -173.877084 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -570.512501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290983 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -162.217266 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -564.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.046950 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.002 local terms energy: -161.120873 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.422874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865911 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.003 local terms energy: -163.426502 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -545.465089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598659 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.009 local terms energy: -149.788029 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -46.916 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -543.517118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.376536 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.001 local terms energy: -151.778343 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -473.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421788 (E_RNA) where: Base-Base interactions energy: -339.726 where: short stacking energy: -127.082 Base-Backbone interact. energy: 0.409 local terms energy: -140.257256 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 6.191 (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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -525.688839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.688839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183258 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.691 local terms energy: -148.567018 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -47.623 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: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -471.854748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.719191 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.354 local terms energy: -115.765270 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -37.121 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -440.592446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.466149 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -120.111 Base-Backbone interact. energy: 1.548 local terms energy: -120.534698 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -574.454536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922918 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.240 local terms energy: -169.090084 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.375 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -574.243818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673544 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.000 local terms energy: -164.630234 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -565.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659511 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.239 local terms energy: -153.698545 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -562.629073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914242 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.042 local terms energy: -160.495995 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.356 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -539.370154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978394 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.044 local terms energy: -146.652450 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.680 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -551.265062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.580413 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.004 local terms energy: -154.435057 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.055 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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -451.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.819377 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -126.144 Base-Backbone interact. energy: 0.149 local terms energy: -119.400556 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -518.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553720 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.000 local terms energy: -129.569687 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -472.875348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.875348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.473711 (E_RNA) where: Base-Base interactions energy: -349.501 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.588 local terms energy: -125.383754 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -477.278298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.278298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.994209 (E_RNA) where: Base-Base interactions energy: -354.029 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.381 local terms energy: -123.583528 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -39.906 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -577.042142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197322 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.074 local terms energy: -158.155231 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -570.457922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743537 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.005 local terms energy: -159.341396 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -565.212446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600287 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.000 local terms energy: -166.087951 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.582 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -541.164754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369015 (E_RNA) where: Base-Base interactions energy: -393.375 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.014 local terms energy: -147.979741 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.579 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -553.874956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423790 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.004 local terms energy: -155.101541 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -535.025650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295877 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.003 local terms energy: -138.887888 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -47.125 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -455.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.360229 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -126.747 Base-Backbone interact. energy: 0.391 local terms energy: -122.651394 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -526.873349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.291057 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.001 local terms energy: -134.024126 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.198 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -462.426171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.358543 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -124.937 Base-Backbone interact. energy: 1.627 local terms energy: -123.740861 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -475.475170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217540 (E_RNA) where: Base-Base interactions energy: -346.025 where: short stacking energy: -123.566 Base-Backbone interact. energy: 0.981 local terms energy: -131.173110 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -39.388 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -574.042538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209337 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.575 local terms energy: -165.081018 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.676 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -577.082107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.082107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284431 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.001 local terms energy: -167.282571 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -556.900516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463517 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.003 local terms energy: -155.930806 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -565.167204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422208 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.000 local terms energy: -156.071713 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.286 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -554.959456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315689 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.006 local terms energy: -151.062547 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -543.653263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.958826 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.003 local terms energy: -143.164476 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.743 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -535.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.975569 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.003 local terms energy: -139.393935 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.974 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -455.714761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.594815 (E_RNA) where: Base-Base interactions energy: -335.275 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.792 local terms energy: -122.527422 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -506.397766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732056 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -132.176 Base-Backbone interact. energy: 0.331 local terms energy: -146.616360 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -472.965165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710755 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -127.584 Base-Backbone interact. energy: 0.081 local terms energy: -127.173961 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -578.718887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016488 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.085 local terms energy: -169.576918 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -570.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927279 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.004 local terms energy: -157.668181 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -561.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071334 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.020 local terms energy: -153.011936 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -557.518405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.518405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748017 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.577 local terms energy: -159.210256 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -560.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365025 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.001 local terms energy: -154.996948 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -543.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434901 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.290 local terms energy: -148.101459 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.815 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -536.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.095648 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.003 local terms energy: -151.325507 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -505.589723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.589723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097789 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -137.778 Base-Backbone interact. energy: 1.310 local terms energy: -135.241752 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -442.432196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.432196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.111840 (E_RNA) where: Base-Base interactions energy: -316.128 where: short stacking energy: -113.824 Base-Backbone interact. energy: 1.209 local terms energy: -132.193357 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 4.680 (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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -465.863767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.544781 (E_RNA) where: Base-Base interactions energy: -343.235 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.725 local terms energy: -123.584579 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -580.562802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721873 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.000 local terms energy: -166.275931 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.154 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -572.714503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273090 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.041 local terms energy: -166.625148 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -558.839552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159962 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.003 local terms energy: -164.590881 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -550.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226741 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.000 local terms energy: -151.603999 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -539.181050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.181050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583273 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.001 local terms energy: -152.538678 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.665 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -543.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702187 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.002 local terms energy: -144.387371 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -44.799 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -533.421144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.421144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.406638 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.001 local terms energy: -145.439564 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -489.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.233981 (E_RNA) where: Base-Base interactions energy: -348.598 where: short stacking energy: -126.563 Base-Backbone interact. energy: 3.098 local terms energy: -144.734059 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -38.437 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -468.665301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.665301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163278 (E_RNA) where: Base-Base interactions energy: -346.407 where: short stacking energy: -129.165 Base-Backbone interact. energy: -1.119 local terms energy: -121.636899 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -37.328 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -421.479795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.479795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.924650 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -117.138 Base-Backbone interact. energy: 1.759 local terms energy: -116.176617 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -581.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558629 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.001 local terms energy: -164.133914 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.265 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: 457 Temperature: 0.950000 Total energy: -580.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217291 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.005 local terms energy: -164.536206 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.113 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -567.393466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.634942 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.002 local terms energy: -165.168814 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -556.958243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448249 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.435 local terms energy: -156.185739 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -51.048 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: 457 Temperature: 1.100000 Total energy: -542.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146430 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.294 local terms energy: -147.635233 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -540.321983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522975 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.001 local terms energy: -153.828726 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.795 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -536.814224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.249763 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.000 local terms energy: -148.809433 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -484.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744776 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -134.421 Base-Backbone interact. energy: 0.500 local terms energy: -120.866993 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -490.375462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060610 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.701 local terms energy: -124.286121 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -391.678166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.706987 (E_RNA) where: Base-Base interactions energy: -296.057 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.041 local terms energy: -103.857783 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -572.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948380 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.002 local terms energy: -158.744555 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -559.725341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082562 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.003 local terms energy: -159.460301 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -571.255920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732273 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.106862 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -563.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266478 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.003 local terms energy: -159.525320 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -551.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910421 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.004 local terms energy: -154.818759 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.266 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: 458 Temperature: 1.150000 Total energy: -537.975242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081502 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.002 local terms energy: -140.962739 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.466 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -541.896845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633879 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.001 local terms energy: -148.384232 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -494.709817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.709817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.163035 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -135.697 Base-Backbone interact. energy: -1.295 local terms energy: -129.797851 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -482.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.241455 (E_RNA) where: Base-Base interactions energy: -352.627 where: short stacking energy: -134.756 Base-Backbone interact. energy: 0.724 local terms energy: -131.338748 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -434.397197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.397197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115695 (E_RNA) where: Base-Base interactions energy: -324.698 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.330 local terms energy: -118.087789 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -574.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597372 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.637332 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -582.971584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074706 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.001 local terms energy: -173.832961 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -556.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681084 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.011 local terms energy: -159.726226 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.829517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882368 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.051 local terms energy: -149.624331 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.800 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -547.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356033 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.003 local terms energy: -149.010690 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.556 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -537.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.539137 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.016 local terms energy: -146.091833 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -537.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821291 (E_RNA) where: Base-Base interactions energy: -393.294 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.028 local terms energy: -144.499583 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -499.806885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.420654 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -134.444 Base-Backbone interact. energy: 6.030 local terms energy: -149.001446 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -39.722 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -477.744367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.744367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240655 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -125.251 Base-Backbone interact. energy: 4.922 local terms energy: -122.726508 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -448.165896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349402 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.046 local terms energy: -113.314877 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -575.965262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183643 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.003 local terms energy: -165.062600 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -579.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746774 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.838315 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.945 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -560.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976425 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.002 local terms energy: -155.779041 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -550.520678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638900 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -149.663 Base-Backbone interact. energy: 1.161 local terms energy: -147.272428 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -553.396747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811469 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.322 local terms energy: -148.937546 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -550.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473358 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.003 local terms energy: -153.519896 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -535.754535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350916 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.879133 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -490.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696201 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -131.135 Base-Backbone interact. energy: 2.479 local terms energy: -130.566650 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -419.885325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.885325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.208281 (E_RNA) where: Base-Base interactions energy: -307.910 where: short stacking energy: -113.239 Base-Backbone interact. energy: 1.037 local terms energy: -124.593139 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -476.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.431587 (E_RNA) where: Base-Base interactions energy: -350.122 where: short stacking energy: -126.521 Base-Backbone interact. energy: 2.189 local terms energy: -129.498025 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -40.252 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -579.910098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588510 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.004 local terms energy: -164.808949 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -563.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347092 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.280 local terms energy: -153.276779 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.748 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -566.716083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016258 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.002 local terms energy: -159.490610 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -552.134449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373608 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.005 local terms energy: -146.866986 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.449 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -543.204741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160136 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.002 local terms energy: -147.792609 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -543.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173132 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.014 local terms energy: -155.470828 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -47.410 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -528.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.968840 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.032 local terms energy: -139.870972 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -486.753879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.549535 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.986 local terms energy: -134.864050 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -433.370412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.370412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.373330 (E_RNA) where: Base-Base interactions energy: -323.300 where: short stacking energy: -106.794 Base-Backbone interact. energy: 0.212 local terms energy: -113.610947 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -489.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.666512 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -131.943 Base-Backbone interact. energy: 1.573 local terms energy: -134.133858 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -39.758 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -576.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.478572 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.006 local terms energy: -162.869905 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -567.446287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065633 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.122 local terms energy: -157.156066 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -566.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680959 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.000 local terms energy: -160.947237 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.607 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: 462 Temperature: 1.050000 Total energy: -565.506617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308892 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.008 local terms energy: -161.299358 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -556.566787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677801 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.001 local terms energy: -152.739769 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.036 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: 462 Temperature: 1.150000 Total energy: -537.942813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261918 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.014 local terms energy: -154.979915 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -522.867795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.867795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.983970 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.003 local terms energy: -138.041731 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -486.849238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.698763 (E_RNA) where: Base-Base interactions energy: -356.792 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.493 local terms energy: -135.413380 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 5.850 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -480.024602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.024602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270826 (E_RNA) where: Base-Base interactions energy: -342.104 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.868 local terms energy: -138.298498 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -438.490368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.490368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.566667 (E_RNA) where: Base-Base interactions energy: -328.625 where: short stacking energy: -109.093 Base-Backbone interact. energy: 0.396 local terms energy: -112.703460 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -567.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264570 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.833266 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.207 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -564.785851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654928 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.022 local terms energy: -160.764032 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -567.411505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766832 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.005 local terms energy: -161.438875 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.617 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -556.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720944 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.012 local terms energy: -159.075408 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -555.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958037 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.013 local terms energy: -154.864046 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -543.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260729 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.239 local terms energy: -143.502299 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -522.479400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552600 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.017 local terms energy: -127.858621 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -47.671 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -495.249410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840300 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.560 local terms energy: -138.712336 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -467.615427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.615427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.756724 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.275 local terms energy: -119.765487 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -39.047 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -440.167767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.680446 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.005 local terms energy: -122.525060 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -575.558026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744342 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.001 local terms energy: -158.963954 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -567.485717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930285 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.004 local terms energy: -157.806557 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.163 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -560.202412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472091 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.708689 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -557.348368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665875 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.281 local terms energy: -153.426578 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.766 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -545.905748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180197 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.002 local terms energy: -144.838113 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.413 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -543.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.694241 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.011 local terms energy: -148.629708 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -523.543109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484195 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.339 local terms energy: -140.623390 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.034 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: 464 Temperature: 1.250000 Total energy: -521.093274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.093274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.468904 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.004 local terms energy: -134.146570 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.956 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -458.804805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.804805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167005 (E_RNA) where: Base-Base interactions energy: -344.220 where: short stacking energy: -126.417 Base-Backbone interact. energy: 1.115 local terms energy: -123.062647 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 7.362 (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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -435.855307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312346 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -126.054 Base-Backbone interact. energy: 2.556 local terms energy: -108.285256 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 5.457 (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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -576.159382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552367 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.558696 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -49.459 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -572.840715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049495 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.000 local terms energy: -160.548328 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -47.400 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: 465 Temperature: 1.000000 Total energy: -567.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885849 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.160 local terms energy: -161.359997 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.595 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -556.604995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539474 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.001 local terms energy: -153.322980 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -555.693602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.828103 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.000 local terms energy: -156.487430 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -533.333862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637647 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.000 local terms energy: -144.557027 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.032 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: 465 Temperature: 1.200000 Total energy: -513.917805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.917805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739411 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -133.576 Base-Backbone interact. energy: 0.661 local terms energy: -153.623421 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -485.634453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.634453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285840 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -131.185 Base-Backbone interact. energy: -1.035 local terms energy: -125.160650 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.719 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -510.200273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490023 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.280 local terms energy: -137.725956 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -48.322 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -497.001565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.648304 (E_RNA) where: Base-Base interactions energy: -362.322 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.652 local terms energy: -135.674413 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -580.656740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.656740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846243 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.575 local terms energy: -170.437517 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.392 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -570.606526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279873 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.005 local terms energy: -160.913717 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -564.405449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698994 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.005 local terms energy: -158.966051 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.822 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: 466 Temperature: 1.050000 Total energy: -555.353989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767240 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.585 local terms energy: -162.018868 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.752 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -555.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091776 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.002 local terms energy: -151.391545 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -538.003185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460726 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.013419 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.645 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -497.511606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.511606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.511290 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.929 local terms energy: -138.865848 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -491.608984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.608984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.285348 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.226 local terms energy: -139.073401 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -40.143 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -528.206253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696934 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.005 local terms energy: -139.316841 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.000 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -488.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439419 (E_RNA) where: Base-Base interactions energy: -362.650 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.005 local terms energy: -127.784150 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -581.400543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557207 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.634 local terms energy: -165.526322 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.265 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: 467 Temperature: 0.950000 Total energy: -573.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888293 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -157.537 Base-Backbone interact. energy: 1.565 local terms energy: -169.269442 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.384 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -559.697114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.989136 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.001 local terms energy: -161.715154 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -563.195576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873958 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.837148 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -558.096852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313324 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.240 local terms energy: -157.048817 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -52.396 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -546.894597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154701 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.289 local terms energy: -146.537444 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -49.297 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -501.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279508 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -137.795 Base-Backbone interact. energy: 6.024 local terms energy: -135.836211 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.586 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -529.564865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648643 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.090 local terms energy: -143.376759 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.957 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -477.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488353 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.651 local terms energy: -120.367265 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -477.517893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.517893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451520 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.630 local terms energy: -125.894027 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_380-b9064718_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -580.416554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549501 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.042 local terms energy: -167.659732 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -51.001 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -571.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981683 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.001 local terms energy: -153.749966 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -564.698967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062691 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.002 local terms energy: -160.042345 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.210 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: 468 Temperature: 1.050000 Total energy: -554.169993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631487 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.006 local terms energy: -150.482072 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -546.196617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979068 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.899986 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -48.250 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -555.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395814 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.000 local terms energy: -160.074542 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -542.876061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188710 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.019 local terms energy: -158.382658 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -489.857961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.857961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822386 (E_RNA) where: Base-Base interactions energy: -350.038 where: short stacking energy: -126.901 Base-Backbone interact. energy: -0.228 local terms energy: -141.556533 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -514.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.598026 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.040 local terms energy: -141.508094 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.892 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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -463.580188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.281352 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.716 local terms energy: -126.813472 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.936 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)