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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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_250-ed48d8b0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_250-ed48d8b0/inputs/seq.fa: 2 curr_seq: _CCUCUCACUCUUUCACCUAGA_ curr_seq: _UCUAGGUGAAAGAGUGAGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUCUCACUCUUUCACCUAGA chainId: B, chainSeq: UCUAGGUGAAAGAGUGAGAGG 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: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 646.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128107 (E_RNA) where: Base-Base interactions energy: -7.397 where: short stacking energy: -7.397 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: 752.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -348.683280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.683280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.945233 (E_RNA) where: Base-Base interactions energy: -241.359 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.236 local terms energy: -115.710440 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -344.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.866741 (E_RNA) where: Base-Base interactions energy: -233.278 where: short stacking energy: -79.520 Base-Backbone interact. energy: -1.148 local terms energy: -126.145675 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.172392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489515 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.230 local terms energy: -113.091641 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -358.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.430695 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.258 local terms energy: -115.188410 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -384.279228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.279228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.462579 (E_RNA) where: Base-Base interactions energy: -275.546 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.164 local terms energy: -119.398504 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.617505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.617505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.714851 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.797 local terms energy: -106.224819 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -314.582866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624948 (E_RNA) where: Base-Base interactions energy: -232.191 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.426 local terms energy: -97.007596 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 15.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -286.365249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.365249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.997999 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.381 local terms energy: -101.496480 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 17.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -323.379383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.379383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993809 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -77.344 Base-Backbone interact. energy: -1.676 local terms energy: -108.466541 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 13.614 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -243.646547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.646547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016277 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.292 local terms energy: -92.829950 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 16.370 (S_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: -388.163168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.163168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.792474 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.152 local terms energy: -137.079643 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 10.629 (S_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: 3 Temperature: 0.950000 Total energy: -388.941762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571780 (E_RNA) where: Base-Base interactions energy: -295.195 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.384 local terms energy: -101.399434 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -358.934413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289469 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -88.198 Base-Backbone interact. energy: 0.180 local terms energy: -103.722373 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -440.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.447578 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.175 local terms energy: -118.490256 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -26.319 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -367.041877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.041877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822520 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.719 local terms energy: -113.784686 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -417.510249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.855180 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.145 local terms energy: -107.073023 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -351.262594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.262594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.269535 (E_RNA) where: Base-Base interactions energy: -249.354 where: short stacking energy: -91.642 Base-Backbone interact. energy: -1.958 local terms energy: -112.812445 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -382.429026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843545 (E_RNA) where: Base-Base interactions energy: -282.627 where: short stacking energy: -91.800 Base-Backbone interact. energy: 0.241 local terms energy: -106.458299 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -306.081479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.081479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.933366 (E_RNA) where: Base-Base interactions energy: -226.680 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.852 local terms energy: -96.636556 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -327.959959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037113 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.836 local terms energy: -109.046507 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 30.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -413.829036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.829036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.112982 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.063 local terms energy: -101.977699 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -377.094618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.318694 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -92.495 Base-Backbone interact. energy: 0.611 local terms energy: -122.844107 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -444.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746660 (E_RNA) where: Base-Base interactions energy: -323.860 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.123 local terms energy: -122.763576 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -372.192507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.192507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.094434 (E_RNA) where: Base-Base interactions energy: -274.902 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.353 local terms energy: -100.245010 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -454.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.684066 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.936 local terms energy: -132.157425 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 10.192 (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: 4 Temperature: 1.150000 Total energy: -369.065606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.065606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212970 (E_RNA) where: Base-Base interactions energy: -263.319 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.096 local terms energy: -121.150028 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -414.841040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.841040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.532321 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.010 local terms energy: -107.712040 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 8.691 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -378.265591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.265591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.933558 (E_RNA) where: Base-Base interactions energy: -290.703 where: short stacking energy: -102.664 Base-Backbone interact. energy: 5.613 local terms energy: -101.604847 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -413.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.554770 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.528 local terms energy: -117.841508 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 7.164 (S_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: 4 Temperature: 1.350000 Total energy: -288.348202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.348202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.191693 (E_RNA) where: Base-Base interactions energy: -225.084 where: short stacking energy: -78.764 Base-Backbone interact. energy: 1.123 local terms energy: -77.507107 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -414.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.237990 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.504 local terms energy: -118.899782 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -467.524824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.210310 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.641 local terms energy: -119.606738 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -383.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825281 (E_RNA) where: Base-Base interactions energy: -271.748 where: short stacking energy: -92.450 Base-Backbone interact. energy: 0.529 local terms energy: -121.605766 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. 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: -470.916287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.916287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562672 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.408 local terms energy: -135.454972 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -411.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.454887 (E_RNA) where: Base-Base interactions energy: -306.250 where: short stacking energy: -99.604 Base-Backbone interact. energy: 0.112 local terms energy: -118.368989 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -442.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868715 (E_RNA) where: Base-Base interactions energy: -321.716 where: short stacking energy: -127.314 Base-Backbone interact. energy: 0.367 local terms energy: -132.519638 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -398.988889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.988889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.226714 (E_RNA) where: Base-Base interactions energy: -301.966 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.172 local terms energy: -101.564494 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -393.296161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.296161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.664652 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -121.641 Base-Backbone interact. energy: -1.467 local terms energy: -113.200745 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 20.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -413.046157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.046157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.443545 (E_RNA) where: Base-Base interactions energy: -295.338 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.301 local terms energy: -122.805101 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 5.397 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -262.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381228 (E_RNA) where: Base-Base interactions energy: -191.686 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.361 local terms energy: -88.140661 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 16.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -479.528114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.322440 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.151 local terms energy: -125.290184 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -438.896735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.896735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.287268 (E_RNA) where: Base-Base interactions energy: -323.028 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.688 local terms energy: -120.571129 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -505.106185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652219 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.311 local terms energy: -146.647604 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -393.939799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.939799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751849 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.135 local terms energy: -124.133700 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -434.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143004 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.532 local terms energy: -127.530717 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -423.900182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.900182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271235 (E_RNA) where: Base-Base interactions energy: -330.699 where: short stacking energy: -111.475 Base-Backbone interact. energy: 0.122 local terms energy: -97.849232 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -419.771325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.771325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.646991 (E_RNA) where: Base-Base interactions energy: -306.402 where: short stacking energy: -124.010 Base-Backbone interact. energy: -1.546 local terms energy: -124.699494 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 12.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -402.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.444418 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.347 local terms energy: -120.754126 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -419.980269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.235073 (E_RNA) where: Base-Base interactions energy: -310.596 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.199 local terms energy: -118.440431 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 9.255 (S_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: 6 Temperature: 1.350000 Total energy: -304.887401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.887401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564764 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.497 local terms energy: -80.130834 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 10.677 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -484.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032363 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.147 local terms energy: -142.386426 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -506.183150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.219258 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -134.245 Base-Backbone interact. energy: 0.328 local terms energy: -136.882222 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -424.256332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.256332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.415417 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.967 local terms energy: -115.268308 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -449.206971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.206971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.486039 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.584 local terms energy: -127.301296 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -396.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.891450 (E_RNA) where: Base-Base interactions energy: -280.128 where: short stacking energy: -100.598 Base-Backbone interact. energy: 0.481 local terms energy: -126.463265 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 9.572 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -435.669142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.669142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727151 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -116.325 Base-Backbone interact. energy: 0.534 local terms energy: -135.131853 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -415.540082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.540082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.475672 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -117.193 Base-Backbone interact. energy: 0.905 local terms energy: -105.230181 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -427.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.434110 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.147 local terms energy: -131.282668 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -428.573992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158573 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.021 local terms energy: -121.465126 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 5.585 (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: 7 Temperature: 1.350000 Total energy: -351.582379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.582379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425939 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.360 local terms energy: -102.951064 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 18.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -540.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136639 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.100 local terms energy: -153.816991 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -479.284303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.457713 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -128.448 Base-Backbone interact. energy: 0.116 local terms energy: -123.511755 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.200013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.200013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.293088 (E_RNA) where: Base-Base interactions energy: -344.455 where: short stacking energy: -126.842 Base-Backbone interact. energy: 0.701 local terms energy: -118.538835 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.364888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.290949 (E_RNA) where: Base-Base interactions energy: -314.971 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.279 local terms energy: -125.040858 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -444.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863867 (E_RNA) where: Base-Base interactions energy: -325.662 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.192 local terms energy: -124.010325 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -383.123587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.958270 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.408 local terms energy: -110.994590 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -469.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723184 (E_RNA) where: Base-Base interactions energy: -351.930 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.292 local terms energy: -122.500762 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -406.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.868074 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.557 local terms energy: -122.396434 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -414.215753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.215753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.251409 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.013 local terms energy: -117.952557 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -375.966906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.966906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.349758 (E_RNA) where: Base-Base interactions energy: -286.205 where: short stacking energy: -96.819 Base-Backbone interact. energy: 1.314 local terms energy: -101.458568 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -524.395442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648393 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.520 local terms energy: -142.105145 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.253 (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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -497.271035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790183 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -123.293 Base-Backbone interact. energy: -0.389 local terms energy: -133.652629 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -31.443 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -455.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239118 (E_RNA) where: Base-Base interactions energy: -338.344 where: short stacking energy: -123.238 Base-Backbone interact. energy: 1.367 local terms energy: -127.261691 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -453.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.546461 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.463 local terms energy: -117.127826 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -443.832116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710738 (E_RNA) where: Base-Base interactions energy: -327.011 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.166 local terms energy: -125.534018 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -479.232522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.232522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.835906 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.369 local terms energy: -126.308394 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -423.771750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.771750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.067773 (E_RNA) where: Base-Base interactions energy: -301.328 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.024 local terms energy: -129.716357 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -435.394291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.394291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.869592 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.385 local terms energy: -115.528576 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -418.655132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.601756 (E_RNA) where: Base-Base interactions energy: -313.806 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.110 local terms energy: -114.685986 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 9.947 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -368.895325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057274 (E_RNA) where: Base-Base interactions energy: -288.242 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.174 local terms energy: -92.641278 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.115674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685748 (E_RNA) where: Base-Base interactions energy: -375.902 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.027 local terms energy: -127.757006 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -515.087088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.087088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941121 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.424 local terms energy: -147.252849 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 6.854 (S_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: 10 Temperature: 1.000000 Total energy: -470.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562318 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -124.384 Base-Backbone interact. energy: 1.171 local terms energy: -128.052617 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -453.369311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089392 (E_RNA) where: Base-Base interactions energy: -333.830 where: short stacking energy: -114.478 Base-Backbone interact. energy: 1.278 local terms energy: -129.536890 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -506.580895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506986 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.633 local terms energy: -136.398901 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 2.926 (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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -437.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.273136 (E_RNA) where: Base-Base interactions energy: -321.182 where: short stacking energy: -126.402 Base-Backbone interact. energy: -0.482 local terms energy: -130.608778 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 14.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -459.093328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.093328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322279 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.207 local terms energy: -126.566810 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 3.229 (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: 10 Temperature: 1.250000 Total energy: -430.518711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.518711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.914534 (E_RNA) where: Base-Base interactions energy: -317.622 where: short stacking energy: -115.016 Base-Backbone interact. energy: 2.106 local terms energy: -119.399148 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 4.396 (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: 10 Temperature: 1.300000 Total energy: -453.540020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.540020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568281 (E_RNA) where: Base-Base interactions energy: -342.712 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.789 local terms energy: -115.066991 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -397.891006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.891006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.109438 (E_RNA) where: Base-Base interactions energy: -303.486 where: short stacking energy: -116.686 Base-Backbone interact. energy: 1.825 local terms energy: -104.447925 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -505.480012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.480012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916246 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.736 local terms energy: -124.956602 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -508.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121574 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.403 local terms energy: -147.616904 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -505.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771287 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -132.269 Base-Backbone interact. energy: 1.108 local terms energy: -133.817103 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -519.568341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.358283 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.220 local terms energy: -148.268589 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.790 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -448.392136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.392136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.356052 (E_RNA) where: Base-Base interactions energy: -336.524 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.456 local terms energy: -125.375945 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -454.501367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.501367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.543812 (E_RNA) where: Base-Base interactions energy: -338.678 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.265 local terms energy: -120.600789 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -461.923042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.416006 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -124.038 Base-Backbone interact. energy: 3.136 local terms energy: -120.421376 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -476.626988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124983 (E_RNA) where: Base-Base interactions energy: -356.038 where: short stacking energy: -125.479 Base-Backbone interact. energy: 1.860 local terms energy: -124.947080 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -480.910608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.910608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.088331 (E_RNA) where: Base-Base interactions energy: -350.639 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.324 local terms energy: -134.125124 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -411.754228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716524 (E_RNA) where: Base-Base interactions energy: -298.080 where: short stacking energy: -115.042 Base-Backbone interact. energy: 1.280 local terms energy: -131.916143 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -530.421379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824698 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.892 local terms energy: -142.833753 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.857359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.857359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358077 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.163 local terms energy: -141.371142 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.820 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -527.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149126 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.453 local terms energy: -145.504342 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -501.156102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.156102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711898 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.362 local terms energy: -117.837651 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.777 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -480.274819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.617581 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.260 local terms energy: -117.507593 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -424.172099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.172099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824290 (E_RNA) where: Base-Base interactions energy: -311.077 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.284 local terms energy: -124.463646 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 11.652 (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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -472.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155397 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.428 local terms energy: -130.296154 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -486.137176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.377593 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -130.550 Base-Backbone interact. energy: 0.765 local terms energy: -132.087565 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -407.938603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.962716 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.315 local terms energy: -115.950126 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 13.024 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -470.955513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.585146 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.300 local terms energy: -126.223959 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -524.337095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627956 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.697 local terms energy: -150.453055 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -532.458195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.458195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695911 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.166 local terms energy: -148.796522 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -505.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350918 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.024 local terms energy: -135.321536 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -490.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433795 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.012 local terms energy: -131.893168 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -502.491914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399896 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.357 local terms energy: -133.252367 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -33.539 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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -483.510258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092068 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.068 local terms energy: -119.620076 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -429.240743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.240743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.409901 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -111.253 Base-Backbone interact. energy: 2.847 local terms energy: -119.205171 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -474.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822585 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.812 local terms energy: -124.748941 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -459.950131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.098956 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -116.102 Base-Backbone interact. energy: -1.007 local terms energy: -137.640382 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -517.569578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.569578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754799 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.073 local terms energy: -132.025564 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -542.246124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763787 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.153 local terms energy: -154.400349 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762666 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.974 local terms energy: -146.282163 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -490.790326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.969711 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.108 local terms energy: -143.999492 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.438188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.438188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625566 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.301 local terms energy: -137.505891 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.047954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.047954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.527150 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.397 local terms energy: -112.475795 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -495.745278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.745278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194846 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.258 local terms energy: -136.261301 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -482.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.137634 (E_RNA) where: Base-Base interactions energy: -356.248 where: short stacking energy: -133.771 Base-Backbone interact. energy: 1.328 local terms energy: -130.218490 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -414.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.459666 (E_RNA) where: Base-Base interactions energy: -322.633 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.017 local terms energy: -102.809247 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -545.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114788 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.203 local terms energy: -141.159458 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -395.689107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.038524 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.114 local terms energy: -105.710765 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 14.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -546.846518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678900 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.280 local terms energy: -152.167241 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.610 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -508.946815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619954 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.591 local terms energy: -134.485247 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 6.673 (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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -496.403469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410531 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -137.698 Base-Backbone interact. energy: 0.014 local terms energy: -129.609955 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 4.007 (S_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: 15 Temperature: 1.050000 Total energy: -496.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.779847 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.394 local terms energy: -124.626085 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -499.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241421 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -139.581 Base-Backbone interact. energy: 1.735 local terms energy: -137.160826 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -479.318817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811501 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.208 local terms energy: -122.603983 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 6.493 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -485.098110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.782849 (E_RNA) where: Base-Base interactions energy: -355.906 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.206 local terms energy: -132.670733 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.046 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -558.192787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546405 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.575 local terms energy: -148.410912 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -426.951824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300710 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -112.289 Base-Backbone interact. energy: -1.583 local terms energy: -122.204370 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -386.881385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.881385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.751644 (E_RNA) where: Base-Base interactions energy: -281.367 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.438 local terms energy: -117.946534 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -550.808328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423086 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.228 local terms energy: -146.325576 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -40.639 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -516.951319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.785409 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -143.245 Base-Backbone interact. energy: -1.808 local terms energy: -140.757067 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 5.834 (S_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: 16 Temperature: 1.000000 Total energy: -519.617307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.617307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692939 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.230 local terms energy: -135.381121 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 3.076 (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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -481.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.401237 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -137.703 Base-Backbone interact. energy: 0.867 local terms energy: -132.878340 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 6.396 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -504.682044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662684 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.345 local terms energy: -138.420068 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -37.660 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: 16 Temperature: 1.150000 Total energy: -504.117962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.117962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825090 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.575 local terms energy: -130.800449 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -548.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285648 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.008 local terms energy: -136.882449 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -492.446858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977914 (E_RNA) where: Base-Base interactions energy: -367.925 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.300 local terms energy: -124.753332 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.864 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -399.899059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.899059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.450736 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.207 local terms energy: -125.969364 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 16.552 (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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -426.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.644643 (E_RNA) where: Base-Base interactions energy: -309.084 where: short stacking energy: -104.981 Base-Backbone interact. energy: -1.483 local terms energy: -124.077654 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -555.400333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886203 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -147.431 Base-Backbone interact. energy: 2.119 local terms energy: -163.723860 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.231 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915034 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.238 local terms energy: -148.812813 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -34.304 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -508.787158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563318 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -140.786 Base-Backbone interact. energy: -1.402 local terms energy: -135.210979 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -502.360192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.847026 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.953 local terms energy: -142.581916 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -475.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.735039 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.852 local terms energy: -135.550658 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 8.046 (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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -559.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863670 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.006 local terms energy: -142.616918 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -479.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277126 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -130.791 Base-Backbone interact. energy: 2.758 local terms energy: -132.415612 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 3.468 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -472.547210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.413637 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -119.588 Base-Backbone interact. energy: 1.271 local terms energy: -124.968988 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.897 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -394.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.917825 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.932 local terms energy: -115.945043 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -455.884099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.884099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296483 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -121.925 Base-Backbone interact. energy: -0.032 local terms energy: -136.876965 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -550.937962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079105 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -138.852 Base-Backbone interact. energy: 0.597 local terms energy: -153.203095 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.326635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.326635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453398 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.233 local terms energy: -138.377760 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.573 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -510.621055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992302 (E_RNA) where: Base-Base interactions energy: -373.835 where: short stacking energy: -140.651 Base-Backbone interact. energy: -2.133 local terms energy: -140.025211 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -37.659 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.190406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.190406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577720 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.848 local terms energy: -145.674082 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 6.387 (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: 18 Temperature: 1.100000 Total energy: -563.115809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204935 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.812 local terms energy: -150.860488 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.570969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589582 (E_RNA) where: Base-Base interactions energy: -352.675 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.285 local terms energy: -126.629045 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -492.234028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.234028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.440708 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -137.457 Base-Backbone interact. energy: 0.244 local terms energy: -130.754095 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -477.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.304903 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -131.086 Base-Backbone interact. energy: 1.451 local terms energy: -140.058524 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -454.706703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.706703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.628788 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -134.423 Base-Backbone interact. energy: 1.953 local terms energy: -102.513831 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -387.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273400 (E_RNA) where: Base-Base interactions energy: -284.070 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.250 local terms energy: -107.953009 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -564.376113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329053 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.262 local terms energy: -153.850844 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -513.517223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.517223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232582 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -138.873 Base-Backbone interact. energy: 0.622 local terms energy: -142.562107 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -525.401212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248913 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.659 local terms energy: -139.583889 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -40.971 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -572.042626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360647 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.002 local terms energy: -150.137001 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.258 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -492.047106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.029483 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.288 local terms energy: -135.103852 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -503.892542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.703890 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.738 local terms energy: -122.366133 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -454.434316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.434316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.715162 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.048 local terms energy: -130.260459 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -471.346879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.236117 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.607 local terms energy: -120.513476 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -455.014968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802094 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.036 local terms energy: -128.767662 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -35.204 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -377.796591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.796591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.539206 (E_RNA) where: Base-Base interactions energy: -277.277 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.591 local terms energy: -111.670792 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -555.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562010 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.240 local terms energy: -150.224949 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -517.661631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428336 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -142.551 Base-Backbone interact. energy: -1.450 local terms energy: -142.782951 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 5.767 (S_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: -572.281360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429872 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.013 local terms energy: -151.993611 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.623 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -523.779524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.139147 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -135.886 Base-Backbone interact. energy: 0.264 local terms energy: -137.913004 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -507.584901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.573888 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -131.329 Base-Backbone interact. energy: 0.153 local terms energy: -136.708258 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -491.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.062225 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -135.082 Base-Backbone interact. energy: 1.392 local terms energy: -130.271737 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 6.018 (S_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: 20 Temperature: 1.200000 Total energy: -478.956811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.996520 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.353 local terms energy: -129.958936 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -432.495674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.495674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457837 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.302 local terms energy: -120.426754 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 11.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -481.642869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281211 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.369 local terms energy: -124.817611 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -396.410142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.543278 (E_RNA) where: Base-Base interactions energy: -293.333 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.674 local terms energy: -114.933777 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -569.553861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683204 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.959 local terms energy: -153.975172 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -583.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387598 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.225690 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.748513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.748513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130528 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -142.921 Base-Backbone interact. energy: -1.000 local terms energy: -153.434405 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -516.897859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075841 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -126.695 Base-Backbone interact. energy: -0.044 local terms energy: -137.156218 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -491.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979595 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -132.872 Base-Backbone interact. energy: 5.419 local terms energy: -131.872478 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.530 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -490.985093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.985093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313144 (E_RNA) where: Base-Base interactions energy: -357.370 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.534 local terms energy: -138.790382 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -480.382117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789403 (E_RNA) where: Base-Base interactions energy: -344.216 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.166 local terms energy: -143.407555 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -478.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.995967 (E_RNA) where: Base-Base interactions energy: -353.039 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.444 local terms energy: -125.513268 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -33.988 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -397.629875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.629875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.125862 (E_RNA) where: Base-Base interactions energy: -295.769 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.010 local terms energy: -111.346384 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 9.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -379.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481192 (E_RNA) where: Base-Base interactions energy: -281.645 where: short stacking energy: -102.906 Base-Backbone interact. energy: 0.750 local terms energy: -116.586078 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 17.726 (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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -596.055122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445848 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.002 local terms energy: -167.369724 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -563.301293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608470 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.682 local terms energy: -157.625875 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -538.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493047 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.308 local terms energy: -129.946269 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -511.614834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596175 (E_RNA) where: Base-Base interactions energy: -376.341 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.100 local terms energy: -136.155031 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -488.663301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.663301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.781888 (E_RNA) where: Base-Base interactions energy: -352.451 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.140 local terms energy: -140.237461 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -503.869003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058466 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -133.237 Base-Backbone interact. energy: 0.685 local terms energy: -129.044434 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -490.354452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.354452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.316370 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.017 local terms energy: -135.890676 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -471.095139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.743331 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.649 local terms energy: -132.310697 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -459.350928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.929351 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.581 local terms energy: -122.140264 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -406.100319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.100319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.967916 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -112.667 Base-Backbone interact. energy: 0.012 local terms energy: -127.244734 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -595.579960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.579960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.973830 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.247 local terms energy: -164.971682 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.848 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -565.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886234 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.495 local terms energy: -147.194026 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -43.644 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -547.359344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.844388 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -148.287 Base-Backbone interact. energy: 0.745 local terms energy: -150.912472 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -513.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852147 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.199 local terms energy: -138.359264 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.066 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -489.714104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350669 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -142.938 Base-Backbone interact. energy: -1.265 local terms energy: -139.834200 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 6.637 (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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -504.797758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863184 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.640 local terms energy: -135.571849 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -502.250472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247731 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.888 local terms energy: -131.967767 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -498.131884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.131884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.197118 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -134.709 Base-Backbone interact. energy: 1.675 local terms energy: -125.466517 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. 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: -442.161487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.161487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.101234 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.032 local terms energy: -130.267521 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -397.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.266177 (E_RNA) where: Base-Base interactions energy: -276.638 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.321 local terms energy: -126.307295 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 5.908 (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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -588.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168576 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.575 local terms energy: -165.047196 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -575.981765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159367 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.488 local terms energy: -153.531287 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -554.231092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351472 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.160 local terms energy: -150.735429 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -518.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209874 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.412 local terms energy: -130.221630 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -513.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640738 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -137.835 Base-Backbone interact. energy: 1.470 local terms energy: -133.430648 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -489.158204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.114918 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.751 local terms energy: -131.151574 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -499.020270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.020270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762217 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -138.056 Base-Backbone interact. energy: 1.256 local terms energy: -129.139209 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -511.709333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085842 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.004 local terms energy: -129.993408 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -461.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697311 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.011 local terms energy: -119.629282 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -455.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.149148 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.219 local terms energy: -125.848346 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -587.944447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303521 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.001 local terms energy: -162.817374 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -551.832928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172838 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.100 local terms energy: -142.699571 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -41.921 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -563.818147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074383 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.395 local terms energy: -144.610463 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -520.171422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.022730 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.250 local terms energy: -139.651569 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -517.812501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462247 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -137.791 Base-Backbone interact. energy: 0.435 local terms energy: -150.452489 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -515.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843672 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -141.184 Base-Backbone interact. energy: 1.508 local terms energy: -134.814496 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -487.934942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034762 (E_RNA) where: Base-Base interactions energy: -357.408 where: short stacking energy: -135.527 Base-Backbone interact. energy: -1.400 local terms energy: -136.226673 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -508.113874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.113874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419171 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.027 local terms energy: -119.242268 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -454.409813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.409813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368085 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.277 local terms energy: -114.882704 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -33.997 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -465.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.317922 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.226 local terms energy: -127.127471 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.765 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -584.481091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687932 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.006 local terms energy: -157.041693 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.075 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: 26 Temperature: 0.950000 Total energy: -556.220914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629562 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.028 local terms energy: -143.802354 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -564.309972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590410 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.294 local terms energy: -146.130139 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -45.273 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -526.961464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.961464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266897 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.198 local terms energy: -140.371824 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.882659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.882659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360177 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.191 local terms energy: -142.162143 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -40.551 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -514.285054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815618 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -137.059 Base-Backbone interact. energy: -1.017 local terms energy: -139.529978 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -39.362 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: 26 Temperature: 1.200000 Total energy: -523.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.317783 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.005 local terms energy: -130.455670 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -476.349499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.349499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403386 (E_RNA) where: Base-Base interactions energy: -351.220 where: short stacking energy: -127.243 Base-Backbone interact. energy: -2.001 local terms energy: -127.182384 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -472.554956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.403734 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -125.405 Base-Backbone interact. energy: 1.382 local terms energy: -133.225142 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -459.463042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933638 (E_RNA) where: Base-Base interactions energy: -334.289 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.005 local terms energy: -127.639815 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 2.471 (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: 27 Temperature: 0.900000 Total energy: -583.707647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049338 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.045921 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -556.456621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033705 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.266 local terms energy: -147.371859 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -568.908713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274706 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.537 local terms energy: -152.874532 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.827 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -528.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.170799 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -143.356 Base-Backbone interact. energy: 0.631 local terms energy: -141.465108 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -37.270 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -515.310417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.204574 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.143 local terms energy: -146.541709 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -531.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.498846 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.003 local terms energy: -146.283226 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -496.566057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.566057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837790 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.772 local terms energy: -129.660815 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.648 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -473.743719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489240 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.777 local terms energy: -131.802648 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -461.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.204375 (E_RNA) where: Base-Base interactions energy: -334.102 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.251 local terms energy: -135.851293 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 9.015 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -457.498715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.498715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.217637 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.010 local terms energy: -114.325797 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.648006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876374 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.847078 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -552.935425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284068 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.009 local terms energy: -155.842351 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -572.758378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961988 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.393 local terms energy: -160.432415 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.044704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.491084 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.497 local terms energy: -152.086976 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.004 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -542.879769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251827 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.283 local terms energy: -142.012106 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -491.645871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.645871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.034856 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -135.334 Base-Backbone interact. energy: 0.049 local terms energy: -126.828638 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -480.189962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633406 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -126.508 Base-Backbone interact. energy: -1.372 local terms energy: -136.496802 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -489.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450604 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -133.032 Base-Backbone interact. energy: 1.971 local terms energy: -133.492449 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -449.933852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.933852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190991 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.531 local terms energy: -118.982632 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -437.916948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.403131 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.177 local terms energy: -110.534556 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -593.430351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162213 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.002 local terms energy: -172.058164 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -569.262916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545342 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.526 local terms energy: -154.270576 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -535.703389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.703389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400879 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.090 local terms energy: -140.795777 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -556.706192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958893 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.002 local terms energy: -152.526528 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.207704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005299 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.399 local terms energy: -141.422487 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -494.918572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.918572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114939 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.887 local terms energy: -127.381703 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 4.196 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -488.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.271565 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -137.573 Base-Backbone interact. energy: 1.059 local terms energy: -119.958403 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -500.399094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.399094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910290 (E_RNA) where: Base-Base interactions energy: -371.069 where: short stacking energy: -136.875 Base-Backbone interact. energy: -1.090 local terms energy: -128.751290 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -470.397759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313072 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -134.858 Base-Backbone interact. energy: 4.144 local terms energy: -112.450589 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -9.868 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -456.722385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.722385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.632264 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.057 local terms energy: -133.747328 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -586.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590975 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.013 local terms energy: -157.977078 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -583.022797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115527 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -157.296 Base-Backbone interact. energy: 0.065 local terms energy: -159.139615 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.828 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -575.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583475 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.321 local terms energy: -151.470002 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.645 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -542.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845479 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.655 local terms energy: -140.547644 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -503.765739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.765739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945521 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.970 local terms energy: -140.120428 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 7.180 (S_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: 30 Temperature: 1.150000 Total energy: -503.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060631 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.054 local terms energy: -135.593122 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 2.704 (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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.869306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608659 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -126.333 Base-Backbone interact. energy: 1.476 local terms energy: -125.459901 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -493.056506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570534 (E_RNA) where: Base-Base interactions energy: -366.122 where: short stacking energy: -138.935 Base-Backbone interact. energy: 1.463 local terms energy: -133.911540 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 5.514 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -460.537835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.871257 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.581 local terms energy: -119.488403 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -35.142 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -466.541717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.174613 (E_RNA) where: Base-Base interactions energy: -352.353 where: short stacking energy: -130.773 Base-Backbone interact. energy: 0.408 local terms energy: -119.229791 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -586.410411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593342 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.196106 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -570.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712602 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.822 local terms energy: -154.781054 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -46.064 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -585.967243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045436 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.239 local terms energy: -157.434130 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.424 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -507.602226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609778 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.945 local terms energy: -141.878614 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -533.435650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134920 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.218 local terms energy: -141.727037 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -39.426 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -510.413360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306877 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.661 local terms energy: -137.716034 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -497.816486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042327 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.197 local terms energy: -137.731207 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -475.678399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.678399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.151369 (E_RNA) where: Base-Base interactions energy: -346.711 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.327 local terms energy: -133.316665 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -468.799860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757948 (E_RNA) where: Base-Base interactions energy: -336.901 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.247 local terms energy: -135.610006 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -473.951507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.951507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866941 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.868 local terms energy: -114.771833 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -36.428 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -570.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648646 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.324 local terms energy: -157.113108 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -580.878916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910631 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.006 local terms energy: -154.696274 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -576.925347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057111 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.244 local terms energy: -155.218119 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.287131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.287131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539659 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.819 local terms energy: -144.767860 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -508.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.119251 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.786 local terms energy: -142.558683 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -35.513 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -527.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099642 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.162 local terms energy: -134.907384 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -493.306741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182422 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.485 local terms energy: -121.774535 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -472.593187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.593187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.195471 (E_RNA) where: Base-Base interactions energy: -356.300 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.098 local terms energy: -117.797648 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -475.240096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.593189 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -123.518 Base-Backbone interact. energy: 1.227 local terms energy: -125.840659 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -468.905221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.905221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993308 (E_RNA) where: Base-Base interactions energy: -341.219 where: short stacking energy: -125.090 Base-Backbone interact. energy: -0.607 local terms energy: -135.673726 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -581.923595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224438 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.658 local terms energy: -149.330923 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -582.487274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776041 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.295 local terms energy: -151.515960 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.907 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -568.803884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028317 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.004 local terms energy: -151.012731 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.120 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -514.631814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.917442 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -133.947 Base-Backbone interact. energy: 0.324 local terms energy: -150.994378 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -38.615 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -511.230642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.230642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.281791 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.819 local terms energy: -136.647842 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -492.403097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.403097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884277 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.564 local terms energy: -144.898456 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -521.916579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343856 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -141.431 Base-Backbone interact. energy: 1.847 local terms energy: -126.261951 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -488.148387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.805820 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.780 local terms energy: -134.955344 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.526 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -459.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.963628 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -123.988 Base-Backbone interact. energy: 4.658 local terms energy: -113.884873 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -471.333875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.333875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210421 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.579 local terms energy: -130.212437 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.766942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039506 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.003 local terms energy: -164.074303 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -52.308 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -573.605493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830470 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.611 local terms energy: -162.115387 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.854 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -577.061884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153750 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -150.905001 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469281 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.403 local terms energy: -134.805444 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -507.295276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.295276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685271 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.098 local terms energy: -147.608692 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -511.060964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118623 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -145.816 Base-Backbone interact. energy: 1.776 local terms energy: -140.339141 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -485.738204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.738204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.438065 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.604 local terms energy: -125.559561 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -37.307 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -518.300838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627163 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.019 local terms energy: -122.624325 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -480.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055617 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.028 local terms energy: -122.598908 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -461.557938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.835185 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.119 local terms energy: -126.505601 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -594.446151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939578 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.026394 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -589.695652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898820 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.587 local terms energy: -159.148987 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -572.792204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334024 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.648 local terms energy: -162.355973 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -543.502820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753395 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.869 local terms energy: -141.021498 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -511.736156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389673 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.160 local terms energy: -135.047598 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -519.848243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.423793 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.538 local terms energy: -142.032586 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -489.572508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.190797 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -123.319 Base-Backbone interact. energy: 0.754 local terms energy: -139.000879 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -504.800548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092045 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -142.732 Base-Backbone interact. energy: 0.845 local terms energy: -129.947521 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -454.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687253 (E_RNA) where: Base-Base interactions energy: -329.351 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.565 local terms energy: -126.770817 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -476.341283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258707 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.451 local terms energy: -129.612391 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -591.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103713 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.575 local terms energy: -154.703563 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.622 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -594.341692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631709 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.003 local terms energy: -163.116931 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.386 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -556.811692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302727 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -146.993 Base-Backbone interact. energy: 0.452 local terms energy: -158.022898 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -548.188068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741831 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -150.289 Base-Backbone interact. energy: 0.413 local terms energy: -142.754626 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -539.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080745 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.534 local terms energy: -146.163361 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.912 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -499.752163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938012 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.049 local terms energy: -126.916663 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -507.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203428 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.002 local terms energy: -137.606581 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -485.369943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.369943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952603 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -129.437 Base-Backbone interact. energy: -1.082 local terms energy: -136.813255 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 5.583 (S_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: 36 Temperature: 1.300000 Total energy: -484.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.858763 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.264 local terms energy: -124.264301 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -459.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.156996 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.133 local terms energy: -128.225099 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -37.402 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -596.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951150 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.582196 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -589.318567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854634 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.002 local terms energy: -159.333836 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.429 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -560.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731846 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.364 local terms energy: -158.242484 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -539.729888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023267 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.200 local terms energy: -136.328417 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -42.429 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -524.146760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.146760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.124798 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -143.473 Base-Backbone interact. energy: -1.003 local terms energy: -144.475377 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -520.577369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058438 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -141.754 Base-Backbone interact. energy: 0.282 local terms energy: -126.060525 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -492.431450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.431450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.413085 (E_RNA) where: Base-Base interactions energy: -364.017 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.094 local terms energy: -132.302614 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -487.322604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.440500 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.366 local terms energy: -133.391789 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -478.710617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.205088 (E_RNA) where: Base-Base interactions energy: -357.389 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.835 local terms energy: -122.980843 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -463.782879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.908126 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -120.539 Base-Backbone interact. energy: -1.111 local terms energy: -125.956074 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -36.354 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -602.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351022 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.016 local terms energy: -163.089993 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -592.990969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485962 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.000 local terms energy: -163.264840 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -571.024967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267587 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.638 local terms energy: -149.010387 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.521 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -554.340969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.020120 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.428 local terms energy: -152.984031 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.065 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -515.293206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779450 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -140.473 Base-Backbone interact. energy: 1.169 local terms energy: -128.384264 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -527.158245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.158245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.003074 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -142.727 Base-Backbone interact. energy: 0.316 local terms energy: -139.185805 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -515.883799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398597 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.296 local terms energy: -133.661348 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -473.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.423455 (E_RNA) where: Base-Base interactions energy: -352.942 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.359 local terms energy: -126.122336 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -487.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575474 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -126.571 Base-Backbone interact. energy: 0.143 local terms energy: -121.942854 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -496.109463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174476 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.407 local terms energy: -136.134172 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -594.333714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504573 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.297319 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -593.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135301 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.291 local terms energy: -166.984368 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -566.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518807 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -155.629 Base-Backbone interact. energy: 0.394 local terms energy: -153.639416 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -530.888392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818957 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.389 local terms energy: -134.249933 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.282 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.400100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515488 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.471 local terms energy: -140.934552 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -42.360 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566322 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.333 local terms energy: -129.296027 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -509.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.596850 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.051 local terms energy: -133.345527 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -503.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.898408 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.521 local terms energy: -138.568450 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -478.793589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555712 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.416 local terms energy: -117.905415 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -475.279214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105535 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.191 local terms energy: -122.854220 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -592.270435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437634 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.916233 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.617 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: 40 Temperature: 0.950000 Total energy: -596.934576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047471 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -166.322548 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -564.502453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943008 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.371 local terms energy: -147.156773 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.431 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -542.954059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718914 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -145.168 Base-Backbone interact. energy: -1.403 local terms energy: -142.133866 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -37.815 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -558.488421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057222 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.289 local terms energy: -141.922240 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -522.118778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037526 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.558 local terms energy: -143.597729 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645568 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -131.375 Base-Backbone interact. energy: 3.312 local terms energy: -138.721512 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -514.800965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.800965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250362 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.211 local terms energy: -136.275505 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -477.767318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260671 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.901 local terms energy: -124.569458 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -460.810588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.810588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454199 (E_RNA) where: Base-Base interactions energy: -326.619 where: short stacking energy: -132.255 Base-Backbone interact. energy: 0.067 local terms energy: -142.902210 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 8.644 (S_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: 41 Temperature: 0.900000 Total energy: -590.315536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620714 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.002 local terms energy: -156.610836 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.512 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -580.579522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753115 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.522 local terms energy: -162.774259 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -46.448 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -589.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386707 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.007 local terms energy: -162.302096 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -557.803698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369178 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.415 local terms energy: -146.471358 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -45.246 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.157562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797299 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.617 local terms energy: -134.206507 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.403 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -520.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589824 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.228 local terms energy: -138.805998 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -39.981 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -504.300065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564422 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -133.604 Base-Backbone interact. energy: -0.142 local terms energy: -119.664527 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -516.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810184 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.348 local terms energy: -143.886295 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -470.384946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945618 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -121.827 Base-Backbone interact. energy: 0.361 local terms energy: -134.756157 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.348 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -452.838474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.838474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.759129 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -124.805 Base-Backbone interact. energy: 0.401 local terms energy: -116.860194 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -595.545846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914052 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -167.070034 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -573.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664440 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.293 local terms energy: -154.404589 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.266514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755696 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.021 local terms energy: -156.924328 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -556.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568210 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.673 local terms energy: -146.022015 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -522.174064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880844 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -147.090 Base-Backbone interact. energy: 0.740 local terms energy: -137.303227 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -505.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377655 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -135.046 Base-Backbone interact. energy: 1.195 local terms energy: -137.994438 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -514.836587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043743 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -144.323 Base-Backbone interact. energy: 0.791 local terms energy: -136.566137 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -489.486167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.486167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044559 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.842 local terms energy: -124.671716 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -473.007599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.007599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777236 (E_RNA) where: Base-Base interactions energy: -344.994 where: short stacking energy: -132.823 Base-Backbone interact. energy: 1.219 local terms energy: -133.352591 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -450.223633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.223633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.499943 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -124.634 Base-Backbone interact. energy: -0.110 local terms energy: -119.068524 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -593.681659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010788 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.002 local terms energy: -165.356874 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -589.027646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430312 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.001 local terms energy: -162.273068 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -562.406878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880264 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.676 local terms energy: -153.048124 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -45.334 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -527.230830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.230830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.503578 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.288 local terms energy: -142.858717 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -547.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721202 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.758 local terms energy: -147.592735 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -520.265701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657235 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.004 local terms energy: -135.390832 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -512.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993465 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -134.605 Base-Backbone interact. energy: -1.771 local terms energy: -137.150189 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -500.332739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.332739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369269 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.307 local terms energy: -139.632928 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -495.612470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.506335 (E_RNA) where: Base-Base interactions energy: -354.530 where: short stacking energy: -121.759 Base-Backbone interact. energy: -0.231 local terms energy: -142.994912 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -449.051806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.051806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549417 (E_RNA) where: Base-Base interactions energy: -340.986 where: short stacking energy: -134.683 Base-Backbone interact. energy: 0.787 local terms energy: -115.400351 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -599.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.452079 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -169.633127 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.034 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: 44 Temperature: 0.950000 Total energy: -584.000317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494513 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.115375 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -560.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087089 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.017 local terms energy: -146.531266 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -45.766 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -536.996088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731285 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -145.435 Base-Backbone interact. energy: 0.521 local terms energy: -140.975938 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.015 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -522.919388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.919388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354270 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.237 local terms energy: -143.080161 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -40.019 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -531.440154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849484 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.002 local terms energy: -143.261531 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.336 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -525.766226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.766226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.314712 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.281 local terms energy: -141.869821 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.860 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -500.118899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083669 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.145 local terms energy: -136.099808 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -482.009807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.009807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.490483 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.217 local terms energy: -125.116102 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -454.492311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.492311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468667 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -124.625 Base-Backbone interact. energy: -0.029 local terms energy: -114.797021 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -596.579957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969813 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.290 local terms energy: -162.040100 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -53.140 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -575.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110499 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.973 local terms energy: -156.155000 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -580.418626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660935 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.123 local terms energy: -154.425803 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -539.735178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169839 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.048 local terms energy: -147.079593 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -537.630436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580948 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.887 local terms energy: -153.938534 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 4.951 (S_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: 45 Temperature: 1.150000 Total energy: -544.940942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.591748 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.215 local terms energy: -138.256322 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -502.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835781 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -137.827 Base-Backbone interact. energy: 3.800 local terms energy: -129.095895 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -41.338 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -508.734508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.734508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.135793 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.210 local terms energy: -127.304961 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -478.557908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019447 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -127.300 Base-Backbone interact. energy: 0.610 local terms energy: -120.293186 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -458.075058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065546 (E_RNA) where: Base-Base interactions energy: -329.547 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.208 local terms energy: -137.309778 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 8.990 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.285548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385865 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.000 local terms energy: -166.642234 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.252049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512931 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.638 local terms energy: -150.749439 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -583.928453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204276 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.004 local terms energy: -157.661924 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -539.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836813 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.163 local terms energy: -138.072470 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -551.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811837 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.004 local terms energy: -148.589831 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -42.824 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.487028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370954 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.781 local terms energy: -135.851870 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.788 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -524.462784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.462784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.855193 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.230 local terms energy: -131.240449 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.682 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -519.069714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009181 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -139.236 Base-Backbone interact. energy: 3.295 local terms energy: -138.541174 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -486.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426500 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.031 local terms energy: -125.269764 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -480.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260814 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -125.448 Base-Backbone interact. energy: 1.179 local terms energy: -122.303590 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -602.868411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253798 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.001 local terms energy: -176.539958 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -584.286766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544103 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.445 local terms energy: -157.346891 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.153 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -562.842583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286353 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.395 local terms energy: -145.857665 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -559.591666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769894 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.001 local terms energy: -154.657003 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -534.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512967 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.458 local terms energy: -144.020488 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -534.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169998 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.399 local terms energy: -142.951574 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 2.872 (S_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: 47 Temperature: 1.200000 Total energy: -519.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323296 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -140.083 Base-Backbone interact. energy: 0.959 local terms energy: -135.496425 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -507.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862839 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -131.195 Base-Backbone interact. energy: -1.192 local terms energy: -148.455611 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -468.549052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942843 (E_RNA) where: Base-Base interactions energy: -350.907 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.465 local terms energy: -120.570603 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -484.066880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.066880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986984 (E_RNA) where: Base-Base interactions energy: -361.063 where: short stacking energy: -127.796 Base-Backbone interact. energy: 0.125 local terms energy: -125.226997 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -595.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742766 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.003 local terms energy: -168.950219 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.813 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -590.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051825 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -164.252571 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.954 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -575.040409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.040409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306023 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.036 local terms energy: -154.200499 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.234 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -559.898285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073867 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.689 local terms energy: -148.989828 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -544.734613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083547 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -155.247 Base-Backbone interact. energy: 0.396 local terms energy: -141.820595 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -529.038022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.038022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504234 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -143.247 Base-Backbone interact. energy: 1.354 local terms energy: -138.212887 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -518.887247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445311 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -139.404 Base-Backbone interact. energy: -1.026 local terms energy: -129.313398 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.339 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -521.153158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.153158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339571 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.713 local terms energy: -148.844947 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -487.852375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.852375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.501311 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -135.674 Base-Backbone interact. energy: 0.516 local terms energy: -127.429893 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -467.964235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.964235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674530 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.580 local terms energy: -118.380912 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -601.017508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385062 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.042 local terms energy: -166.531643 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377927 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.009660 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -51.660 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -574.610776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217716 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.010 local terms energy: -155.040806 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.607 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -551.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472555 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -152.122 Base-Backbone interact. energy: 0.170 local terms energy: -149.168854 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -552.291943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950902 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.361 local terms energy: -155.497347 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -523.151739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373289 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -141.621 Base-Backbone interact. energy: -1.059 local terms energy: -134.242728 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -505.009518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.009518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377399 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.211 local terms energy: -142.011236 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -35.583 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -490.072333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721587 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -123.042 Base-Backbone interact. energy: -1.016 local terms energy: -138.895800 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -496.924693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.087560 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -138.337 Base-Backbone interact. energy: 3.069 local terms energy: -133.354675 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -475.374992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.374992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.888029 (E_RNA) where: Base-Base interactions energy: -347.997 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.947 local terms energy: -133.838436 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -38.131 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -596.288832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579818 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.000 local terms energy: -169.054831 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -593.869725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249472 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.749 local terms energy: -167.798204 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -566.326227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486537 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -159.435 Base-Backbone interact. energy: 0.007 local terms energy: -148.488646 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -569.117402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498485 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.002 local terms energy: -152.310271 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -557.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616788 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -158.345 Base-Backbone interact. energy: 1.103 local terms energy: -152.105025 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.930 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.094881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899870 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.823 local terms energy: -138.702578 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.508 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -517.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.110580 (E_RNA) where: Base-Base interactions energy: -382.465 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.116 local terms energy: -136.603997 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -508.426284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014229 (E_RNA) where: Base-Base interactions energy: -370.079 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.809 local terms energy: -138.126235 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -477.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042390 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -125.388 Base-Backbone interact. energy: 1.842 local terms energy: -141.278799 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -473.207912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035837 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.079 local terms energy: -109.514271 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -595.854675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.854675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191485 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -168.192955 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.633 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -571.346113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483471 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.567 local terms energy: -158.101659 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -596.066703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404712 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.000 local terms energy: -164.034219 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -575.969187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091085 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.109 local terms energy: -158.363504 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -550.189992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620668 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.213 local terms energy: -145.673789 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.600117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652716 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.760 local terms energy: -136.394322 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -503.427848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654378 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -133.413 Base-Backbone interact. energy: 0.851 local terms energy: -117.507494 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -37.747 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -509.277705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786145 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -137.499 Base-Backbone interact. energy: 0.193 local terms energy: -133.567362 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -489.962847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741590 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.083 local terms energy: -122.442888 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -33.765 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: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -473.619826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.619826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.578160 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -128.938 Base-Backbone interact. energy: 0.503 local terms energy: -113.723279 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -589.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206982 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.002 local terms energy: -154.542813 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -573.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748817 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.616 local terms energy: -155.406398 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -581.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977283 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -149.037788 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -569.139922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308877 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -149.841746 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.556 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -514.484935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.090433 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.007 local terms energy: -126.747098 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -540.203463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787748 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.054 local terms energy: -139.241888 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -528.924750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.544091 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.970 local terms energy: -136.348517 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -40.500 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -509.718596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047741 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -134.428 Base-Backbone interact. energy: 4.033 local terms energy: -129.394705 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -487.908859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309268 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.803 local terms energy: -131.245894 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -465.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.287225 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -128.015 Base-Backbone interact. energy: 2.018 local terms energy: -122.009059 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.402371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642255 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.050393 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.084129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246299 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.009 local terms energy: -158.701655 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -567.943928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433507 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -153.097 Base-Backbone interact. energy: -1.212 local terms energy: -151.838125 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -574.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171099 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.000 local terms energy: -158.344166 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909513 (E_RNA) where: Base-Base interactions energy: -383.800 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.099 local terms energy: -138.010029 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -548.174832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835267 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.016 local terms energy: -135.082073 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -516.759297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.759297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.172259 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -138.947 Base-Backbone interact. energy: 0.332 local terms energy: -137.248434 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -487.033272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.033272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687654 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -127.576 Base-Backbone interact. energy: -1.662 local terms energy: -130.953420 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.654 (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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -483.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.909761 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -130.765 Base-Backbone interact. energy: 1.051 local terms energy: -126.213226 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -464.342850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.342850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.339104 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.219 local terms energy: -109.219351 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 3.996 (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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -593.992009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294321 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.298 local terms energy: -159.696679 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.684 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -596.802238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958576 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.273730 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -583.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615852 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.001 local terms energy: -165.436777 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -559.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645376 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.264 local terms energy: -154.179534 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -556.660217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839691 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -153.138 Base-Backbone interact. energy: 0.297 local terms energy: -156.731444 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -46.783 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -507.927506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970219 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -140.692 Base-Backbone interact. energy: 1.499 local terms energy: -139.527463 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -498.386302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.386302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328911 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.097 local terms energy: -141.284622 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -512.577250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.417222 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.603 local terms energy: -152.381378 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -506.690922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.690922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377218 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -138.336 Base-Backbone interact. energy: 0.827 local terms energy: -137.172229 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -466.583725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.152496 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -127.720 Base-Backbone interact. energy: 1.274 local terms energy: -117.024054 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -597.839625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.071007 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.000 local terms energy: -166.612207 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.196 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -583.689876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.689876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222287 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -158.553524 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.409577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064722 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.001 local terms energy: -165.255673 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -571.144219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307361 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.595 local terms energy: -153.840233 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -555.643570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988294 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.475 local terms energy: -150.812359 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -522.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510807 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -140.033 Base-Backbone interact. energy: 1.666 local terms energy: -143.508533 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -507.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803319 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.006 local terms energy: -134.586642 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -483.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.529840 (E_RNA) where: Base-Base interactions energy: -359.179 where: short stacking energy: -130.795 Base-Backbone interact. energy: -1.030 local terms energy: -127.320604 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -497.194059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198603 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -137.929 Base-Backbone interact. energy: 0.880 local terms energy: -126.784278 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -471.628531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.583416 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -128.440 Base-Backbone interact. energy: 1.450 local terms energy: -134.254859 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -37.655 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.961616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140043 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.010407 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -583.704230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096567 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.011 local terms energy: -161.324692 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.354 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -582.049807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257071 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.042 local terms energy: -149.159084 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.672620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007481 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.035 local terms energy: -160.527609 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.150432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640664 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.548 local terms energy: -149.477706 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -517.271971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987627 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -138.159 Base-Backbone interact. energy: 2.010 local terms energy: -136.703353 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.615696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929390 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.977 local terms energy: -129.950561 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -490.700460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.700460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817033 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -132.335 Base-Backbone interact. energy: 1.254 local terms energy: -120.615319 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -469.344839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.344839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086668 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.204 local terms energy: -116.582682 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -466.340207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.340207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.046715 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.777 local terms energy: -117.744932 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -33.883 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: 57 Temperature: 0.900000 Total energy: -596.514851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772513 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.123 local terms energy: -169.933384 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -585.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603196 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.003 local terms energy: -161.143513 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.987 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -575.611837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088162 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.190992 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.416 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -573.448840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019868 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -158.183 Base-Backbone interact. energy: 0.081 local terms energy: -154.484577 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.914 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -551.614237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183535 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -154.196 Base-Backbone interact. energy: 0.664 local terms energy: -149.547155 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -510.675854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.164010 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.398 local terms energy: -134.986512 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -493.385453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144808 (E_RNA) where: Base-Base interactions energy: -377.859 where: short stacking energy: -131.221 Base-Backbone interact. energy: -1.055 local terms energy: -116.793363 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -493.005797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.005797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.889076 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -132.691 Base-Backbone interact. energy: -1.367 local terms energy: -127.979750 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -497.720446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.467459 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -137.409 Base-Backbone interact. energy: 1.816 local terms energy: -122.981294 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -479.441762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670262 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.078 local terms energy: -126.860784 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -602.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526275 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.042 local terms energy: -166.185403 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -587.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729512 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.109952 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.847 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -576.338814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625309 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.003 local terms energy: -150.881270 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -569.691446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860109 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.003 local terms energy: -152.390382 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.667 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.939994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360774 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.797 local terms energy: -146.325803 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.162 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -513.015168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704729 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -143.053 Base-Backbone interact. energy: 3.251 local terms energy: -127.268840 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -498.876116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190523 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.114 local terms energy: -144.836315 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -479.204996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222385 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.363 local terms energy: -127.717996 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 3.017 (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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -502.522501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.522501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468082 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.192 local terms energy: -123.710409 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -37.838 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -479.981471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447679 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.974 local terms energy: -114.806732 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -35.675 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -599.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822810 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -164.621633 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -588.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196153 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -160.072872 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.819161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280245 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.004 local terms energy: -157.887118 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.420 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -567.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774517 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.365 local terms energy: -148.590261 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -551.014644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230624 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.747 local terms energy: -144.275179 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -504.433664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772361 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.129 local terms energy: -135.228102 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -493.417226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.417226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449262 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.525 local terms energy: -126.437321 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.271 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -502.903211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.299125 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -137.770 Base-Backbone interact. energy: 3.588 local terms energy: -137.499485 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -470.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.505916 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -124.295 Base-Backbone interact. energy: 0.348 local terms energy: -120.343667 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -475.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387054 (E_RNA) where: Base-Base interactions energy: -352.141 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.679 local terms energy: -125.566759 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -591.785333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992873 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.000 local terms energy: -164.993817 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -52.750 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: 60 Temperature: 0.950000 Total energy: -595.129073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188707 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.716947 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -578.012319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225023 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.003 local terms energy: -156.988108 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -570.621787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838919 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.018 local terms energy: -147.909060 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -48.661 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.245435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632858 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.361 local terms energy: -143.042216 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -45.146 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879016 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.385 local terms energy: -147.032402 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -39.686 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.425498 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -130.676 Base-Backbone interact. energy: 2.603 local terms energy: -147.113458 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -493.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640235 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -134.037 Base-Backbone interact. energy: -1.246 local terms energy: -137.283353 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -463.828716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.613013 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.416 local terms energy: -128.582124 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -456.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511714 (E_RNA) where: Base-Base interactions energy: -350.997 where: short stacking energy: -127.585 Base-Backbone interact. energy: 6.080 local terms energy: -116.026656 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.875435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153990 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.037 local terms energy: -173.717989 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193024 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.001 local terms energy: -166.731550 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.671 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -586.349659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843570 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.002 local terms energy: -165.553763 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.384504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130803 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -157.493 Base-Backbone interact. energy: -1.281 local terms energy: -150.483998 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -44.758 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -577.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389074 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.004 local terms energy: -162.190373 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.906 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -541.713441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568380 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -140.519 Base-Backbone interact. energy: -1.377 local terms energy: -150.776667 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -529.839704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.354525 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -146.720 Base-Backbone interact. energy: 2.522 local terms energy: -137.329690 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -482.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694721 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.147 local terms energy: -121.827274 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -487.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.210715 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.054 local terms energy: -133.402623 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -444.632437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.632437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.188101 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.675 local terms energy: -120.392569 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -603.582569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829082 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.000 local terms energy: -173.843741 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.306005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631323 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.416226 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -574.949292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270843 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.257 local terms energy: -151.702637 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.232 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: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -560.463218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005478 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -150.186 Base-Backbone interact. energy: -1.062 local terms energy: -154.931772 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -572.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326513 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.004 local terms energy: -154.718966 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -530.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.874907 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -147.020 Base-Backbone interact. energy: -2.047 local terms energy: -135.958447 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.936 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.074144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067244 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -136.206 Base-Backbone interact. energy: 1.132 local terms energy: -152.356325 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.331790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.331790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726711 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -143.714 Base-Backbone interact. energy: -1.423 local terms energy: -139.523714 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -43.590 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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -447.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.593860 (E_RNA) where: Base-Base interactions energy: -320.756 where: short stacking energy: -113.140 Base-Backbone interact. energy: 0.637 local terms energy: -133.474514 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 5.962 (S_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: 62 Temperature: 1.350000 Total energy: -471.146066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.146066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.072323 (E_RNA) where: Base-Base interactions energy: -353.388 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.748 local terms energy: -119.936747 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -599.258546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393417 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.279 local terms energy: -163.973824 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.510 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -583.616132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863498 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.021 local terms energy: -157.272615 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.738 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: 63 Temperature: 1.000000 Total energy: -586.385859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141627 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.575 local terms energy: -155.464525 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -52.945 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -559.916371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805652 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.329 local terms energy: -153.849373 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -44.813 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -582.491576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948753 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.239 local terms energy: -162.055524 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.283517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.754908 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.252 local terms energy: -139.663486 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -504.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501480 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.082 local terms energy: -134.635787 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -508.740370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095406 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.356 local terms energy: -130.302984 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -452.089726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.089726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.343869 (E_RNA) where: Base-Base interactions energy: -333.733 where: short stacking energy: -125.549 Base-Backbone interact. energy: 1.081 local terms energy: -123.692095 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 4.254 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -473.144887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.144887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785062 (E_RNA) where: Base-Base interactions energy: -346.575 where: short stacking energy: -121.178 Base-Backbone interact. energy: 0.603 local terms energy: -129.813074 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.827540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992702 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.041 local terms energy: -165.697487 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -593.542678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916502 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.000 local terms energy: -165.791064 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.043 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -566.650169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.650169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931221 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.179 local terms energy: -151.113378 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -43.213 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: 64 Temperature: 1.050000 Total energy: -575.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588130 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.002 local terms energy: -154.195511 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.031 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: 64 Temperature: 1.100000 Total energy: -576.375696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898341 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -163.463 Base-Backbone interact. energy: 0.193 local terms energy: -155.448096 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -520.897452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.501604 (E_RNA) where: Base-Base interactions energy: -384.404 where: short stacking energy: -134.308 Base-Backbone interact. energy: 0.565 local terms energy: -137.663126 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -518.693230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747478 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -140.705 Base-Backbone interact. energy: 0.212 local terms energy: -132.943856 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.436 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -475.689502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084159 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.385 local terms energy: -117.287366 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.395 (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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -503.678121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723792 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -139.898 Base-Backbone interact. energy: 4.539 local terms energy: -154.077027 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -448.944254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.944254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195798 (E_RNA) where: Base-Base interactions energy: -338.477 where: short stacking energy: -124.121 Base-Backbone interact. energy: -0.477 local terms energy: -113.241789 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 3.252 (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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -592.704085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953746 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.003 local terms energy: -163.299608 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -593.272965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302976 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.000 local terms energy: -160.911981 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -557.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505776 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -151.636 Base-Backbone interact. energy: -1.246 local terms energy: -147.059364 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.637523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703148 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.511767 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -575.787819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976876 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -148.536818 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -520.994197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.994197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.864214 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.408 local terms energy: -138.683194 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.011 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -523.492031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456888 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -136.507 Base-Backbone interact. energy: 3.700 local terms energy: -147.727954 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -40.537 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -502.671135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605289 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -139.659 Base-Backbone interact. energy: 2.712 local terms energy: -139.401410 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -507.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.185833 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.203 Base-Backbone interact. energy: 2.524 local terms energy: -136.562781 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -452.713056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.713056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.695438 (E_RNA) where: Base-Base interactions energy: -332.408 where: short stacking energy: -113.299 Base-Backbone interact. energy: 0.661 local terms energy: -122.948107 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -596.969738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181476 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.001 local terms energy: -166.895159 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -579.297608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524720 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.284 local terms energy: -152.106076 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -576.853024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599792 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.425 local terms energy: -154.078658 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.574 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477523 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.519 local terms energy: -145.610379 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -570.522908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625141 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.000 local terms energy: -161.418931 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -516.611302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869835 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -142.691 Base-Backbone interact. energy: 0.360 local terms energy: -138.698635 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -516.666233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320547 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.055 local terms energy: -122.562349 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -38.068 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -501.236510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.991275 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.614 local terms energy: -140.113734 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -488.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605396 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -135.067 Base-Backbone interact. energy: 1.435 local terms energy: -124.466457 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -450.306909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.306909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.876052 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -128.972 Base-Backbone interact. energy: -1.523 local terms energy: -119.388048 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -598.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404373 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.165 local terms energy: -166.450624 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035860 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -165.365480 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -50.339 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -580.088966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385448 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.001 local terms energy: -157.008402 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -574.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456111 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -144.753802 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -542.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445796 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.403 local terms energy: -146.979504 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -42.702 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -514.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146777 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -136.418 Base-Backbone interact. energy: 3.187 local terms energy: -134.970487 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.210 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -499.657740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200948 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -137.577 Base-Backbone interact. energy: 1.094 local terms energy: -131.377044 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -485.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581159 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -134.382 Base-Backbone interact. energy: 0.284 local terms energy: -136.392399 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -493.510198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076617 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -130.603 Base-Backbone interact. energy: 1.214 local terms energy: -114.651971 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -35.483 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -434.938356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.938356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.317318 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -124.368 Base-Backbone interact. energy: 1.771 local terms energy: -108.639966 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -598.456369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615694 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.279 local terms energy: -165.776428 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -596.655396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929489 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.001 local terms energy: -166.303952 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.377 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -582.946144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628680 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -162.065179 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -48.704 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -571.838257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943415 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.005 local terms energy: -145.606485 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -534.478255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026060 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -149.884 Base-Backbone interact. energy: 1.718 local terms energy: -145.197965 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.548 (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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -533.317035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426608 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.452 local terms energy: -142.090621 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -517.884784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880642 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -137.671 Base-Backbone interact. energy: 0.983 local terms energy: -138.005986 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -490.063332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.063332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.010591 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -127.156 Base-Backbone interact. energy: 2.564 local terms energy: -129.999573 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -476.238452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416469 (E_RNA) where: Base-Base interactions energy: -355.552 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.535 local terms energy: -122.329278 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 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: -448.430993 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.919 local terms energy: -123.666433 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 11.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -601.587743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627368 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.074 local terms energy: -170.603642 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -49.263 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -583.126442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347319 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.005 local terms energy: -160.200784 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -583.081590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649655 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.004 local terms energy: -160.448470 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.323 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -574.609242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864216 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.005 local terms energy: -151.978063 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.864 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -539.775108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.775108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568230 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.676 local terms energy: -147.915754 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 1.793 (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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -533.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.886648 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -142.557 Base-Backbone interact. energy: 2.237 local terms energy: -143.564595 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -40.608 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -545.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215078 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.804 local terms energy: -140.435455 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -501.432172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.432172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.306191 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -129.964 Base-Backbone interact. energy: 1.119 local terms energy: -131.263568 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -39.127 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -495.772910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245553 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -129.014 Base-Backbone interact. energy: 0.214 local terms energy: -137.127320 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -444.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343210 (E_RNA) where: Base-Base interactions energy: -340.349 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.077 local terms energy: -107.916445 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -601.311208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.311208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751166 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.172 local terms energy: -165.174045 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.390880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538374 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.122 local terms energy: -164.619393 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.978 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -589.012363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212314 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.045 local terms energy: -161.905611 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.782 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -569.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213188 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.007 local terms energy: -156.965504 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -527.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.098178 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -140.590 Base-Backbone interact. energy: -1.931 local terms energy: -142.539082 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -520.894801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.799275 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -149.610 Base-Backbone interact. energy: -1.453 local terms energy: -135.936642 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -519.954818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.613334 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.789 local terms energy: -136.228702 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -531.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287191 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -144.051 Base-Backbone interact. energy: -1.000 local terms energy: -142.615744 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -489.088292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.088292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225167 (E_RNA) where: Base-Base interactions energy: -356.770 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.193 local terms energy: -133.261598 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -446.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.287810 (E_RNA) where: Base-Base interactions energy: -332.495 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.288 local terms energy: -119.504871 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 5.406 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -608.764647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002134 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.001 local terms energy: -171.605096 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -594.134871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502352 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.000 local terms energy: -166.230183 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -581.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430064 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.305 local terms energy: -151.445880 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.303 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -572.656473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886994 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.003 local terms energy: -144.527000 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.709 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156329 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -141.938 Base-Backbone interact. energy: 5.005 local terms energy: -141.741609 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -524.595741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622767 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -145.900 Base-Backbone interact. energy: 1.913 local terms energy: -139.808563 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -502.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.289946 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -141.687 Base-Backbone interact. energy: -2.182 local terms energy: -123.808093 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -543.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972314 (E_RNA) where: Base-Base interactions energy: -408.179 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.885 local terms energy: -135.404936 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -465.485350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.485350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516206 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.390 local terms energy: -130.758493 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -439.533035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.533035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.452734 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.851 local terms energy: -123.725139 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.628965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066085 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.006 local terms energy: -164.790375 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -52.243 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359661 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.006 local terms energy: -162.795634 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.312 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811128 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.123 local terms energy: -150.435826 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -580.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358697 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.000 local terms energy: -170.100020 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -524.933604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.564315 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.117 local terms energy: -137.599098 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906292 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -139.496 Base-Backbone interact. energy: -1.246 local terms energy: -129.628920 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.829233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332582 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.588 local terms energy: -130.793625 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.752 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -501.584526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.412625 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -135.408 Base-Backbone interact. energy: 0.481 local terms energy: -130.778810 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -471.661198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.661198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076785 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -123.370 Base-Backbone interact. energy: 0.563 local terms energy: -135.310023 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -445.873516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.873516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.823855 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.715 local terms energy: -106.517615 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 9.950 (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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.528554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848407 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.045 local terms energy: -167.256645 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.531 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -590.019979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277989 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.311178 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.040 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: 73 Temperature: 1.000000 Total energy: -589.329914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578367 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.000 local terms energy: -165.365354 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -579.000989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306264 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.002 local terms energy: -162.469704 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -524.609272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906657 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -137.976 Base-Backbone interact. energy: 0.491 local terms energy: -139.113750 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -541.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706533 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -143.484 Base-Backbone interact. energy: -1.298 local terms energy: -145.154237 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -504.495014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034510 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -135.029 Base-Backbone interact. energy: 0.862 local terms energy: -126.017010 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -508.036364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850163 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -141.142 Base-Backbone interact. energy: -1.196 local terms energy: -122.929416 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.814 (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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -478.762208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252013 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.658 local terms energy: -132.243175 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -459.807140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717439 (E_RNA) where: Base-Base interactions energy: -344.819 where: short stacking energy: -125.383 Base-Backbone interact. energy: -0.038 local terms energy: -122.860733 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -594.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336183 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -168.600939 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -595.561227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055781 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.003 local terms energy: -169.216112 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -589.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331431 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.122 local terms energy: -161.090436 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -582.575403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959685 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.002 local terms energy: -161.867319 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -549.744970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.744970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293854 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.502 local terms energy: -157.562273 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.345 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -503.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259269 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.455 local terms energy: -138.416176 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -527.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102265 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -135.135 Base-Backbone interact. energy: 1.367 local terms energy: -142.046843 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -479.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502942 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -130.255 Base-Backbone interact. energy: -2.740 local terms energy: -130.079584 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 3.636 (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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.699862 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -134.335 Base-Backbone interact. energy: 2.555 local terms energy: -127.346396 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -474.669605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.669605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.369539 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -136.880 Base-Backbone interact. energy: 2.185 local terms energy: -122.249447 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.314 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.719560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072219 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.002 local terms energy: -164.392055 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.585 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -585.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307308 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.157 local terms energy: -152.965220 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -586.272616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776373 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -161.458582 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -578.967337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305329 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.001436 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.731 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -555.679171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916298 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.340 local terms energy: -140.709400 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -43.970 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -524.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512783 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -139.928 Base-Backbone interact. energy: 2.059 local terms energy: -146.499172 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -489.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.700468 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -127.412 Base-Backbone interact. energy: 0.886 local terms energy: -126.937598 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -481.226890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743235 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -134.618 Base-Backbone interact. energy: 0.834 local terms energy: -127.113368 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -470.633733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.058153 (E_RNA) where: Base-Base interactions energy: -335.340 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.485 local terms energy: -138.233142 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -462.867613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820190 (E_RNA) where: Base-Base interactions energy: -337.137 where: short stacking energy: -126.865 Base-Backbone interact. energy: 0.213 local terms energy: -127.896317 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -597.694700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845545 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.819903 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -591.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164611 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.041 local terms energy: -167.478262 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -584.064598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.334365 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.301188 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.747 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.884551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161908 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.748830 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -540.262003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319325 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -143.099 Base-Backbone interact. energy: 2.770 local terms energy: -144.920593 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -516.371583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.092306 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.854 local terms energy: -129.499177 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -525.562262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229880 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.173 local terms energy: -126.078089 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -489.663861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.364882 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -131.691 Base-Backbone interact. energy: 0.563 local terms energy: -135.703731 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -488.230632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111318 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.169 local terms energy: -139.505670 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.222 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -463.577827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.829636 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -128.240 Base-Backbone interact. energy: 0.106 local terms energy: -125.410251 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 3.252 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.902589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464659 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.124 local terms energy: -169.597463 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.610 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.753543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961444 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.006 local terms energy: -167.066028 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -584.680331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001160 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.576 local terms energy: -156.568770 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -548.724756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263143 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.245 local terms energy: -153.379539 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.334 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -581.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299013 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -158.711904 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.139 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -526.365324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.365324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977711 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -132.207 Base-Backbone interact. energy: 0.546 local terms energy: -150.013148 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -503.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519404 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -141.104 Base-Backbone interact. energy: 4.524 local terms energy: -138.375775 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -489.474904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.474904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.048145 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -132.806 Base-Backbone interact. energy: 2.195 local terms energy: -141.918464 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -474.080366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.350966 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.017 local terms energy: -129.751585 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -462.048192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.383010 (E_RNA) where: Base-Base interactions energy: -347.640 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.874 local terms energy: -114.869222 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -600.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581797 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.002 local terms energy: -167.647420 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -592.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909344 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.019 local terms energy: -164.594662 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.040 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867579 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.004 local terms energy: -151.469936 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -559.564986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781159 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.717 local terms energy: -150.218272 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -576.057203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319028 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.005 local terms energy: -157.409019 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.735 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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -520.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487529 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -140.341 Base-Backbone interact. energy: 4.209 local terms energy: -149.878890 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -40.346 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -519.219779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148950 (E_RNA) where: Base-Base interactions energy: -381.226 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.352 local terms energy: -138.571101 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -41.502 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -496.315685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395266 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.561 local terms energy: -130.354276 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -36.378 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -459.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878992 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -118.939 Base-Backbone interact. energy: -1.637 local terms energy: -117.482147 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -464.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.923455 (E_RNA) where: Base-Base interactions energy: -348.930 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.197 local terms energy: -119.795706 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -593.556893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075820 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.000 local terms energy: -167.529663 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.815 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -591.551660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960222 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -171.424992 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.137952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237768 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.000 local terms energy: -157.529045 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -580.039530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215318 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.004 local terms energy: -150.922524 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -542.732905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961496 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.837 local terms energy: -137.210907 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -41.933 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -521.814839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817677 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -144.039 Base-Backbone interact. energy: 2.925 local terms energy: -141.665828 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.027897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.397859 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -145.513 Base-Backbone interact. energy: 2.365 local terms energy: -123.747033 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -494.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759449 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -137.298 Base-Backbone interact. energy: 0.366 local terms energy: -134.874055 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -468.216601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.698077 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -125.847 Base-Backbone interact. energy: 0.084 local terms energy: -131.358425 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -465.283400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.107688 (E_RNA) where: Base-Base interactions energy: -358.980 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.853 local terms energy: -108.274934 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -599.799427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060382 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -169.197813 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -592.862526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068972 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.004 local terms energy: -162.339960 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.308 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: 80 Temperature: 1.000000 Total energy: -582.510214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579707 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.006 local terms energy: -156.021062 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.049 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: 80 Temperature: 1.050000 Total energy: -593.646335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681446 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.042 local terms energy: -167.869900 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -547.014881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099326 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.680 local terms energy: -151.384909 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -41.082 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -506.844337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830379 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -130.037 Base-Backbone interact. energy: 0.253 local terms energy: -134.503249 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -516.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.431761 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.452 local terms energy: -135.926941 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -493.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233570 (E_RNA) where: Base-Base interactions energy: -357.891 where: short stacking energy: -124.290 Base-Backbone interact. energy: 3.570 local terms energy: -141.912511 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -457.479343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.479343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195185 (E_RNA) where: Base-Base interactions energy: -350.017 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.470 local terms energy: -114.560509 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -435.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.112797 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.053 local terms energy: -118.545199 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -591.518984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993506 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.002 local terms energy: -167.597607 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -590.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615472 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -164.880537 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.721 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -580.690106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743193 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.022 local terms energy: -159.256707 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -597.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619484 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.000 local terms energy: -168.256736 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -543.224137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449440 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.473 local terms energy: -152.073093 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -519.034746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.297552 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.291 local terms energy: -137.573432 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -501.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200238 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -136.967 Base-Backbone interact. energy: 1.564 local terms energy: -139.632161 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -478.802805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.802805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765300 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.035 local terms energy: -122.114641 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -40.248 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -481.714912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538999 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -122.938 Base-Backbone interact. energy: 2.867 local terms energy: -135.692951 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -442.071692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.071692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306192 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.947 local terms energy: -112.472990 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -596.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873594 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.000 local terms energy: -161.895930 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -588.401619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632831 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.360 local terms energy: -161.136304 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -588.983992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249260 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.000 local terms energy: -159.377040 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -576.631346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909073 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.004 local terms energy: -157.711548 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -523.318163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.934962 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -142.937 Base-Backbone interact. energy: 1.854 local terms energy: -147.248566 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.061735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598432 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.682 local terms energy: -142.273314 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -488.968884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.968884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978237 (E_RNA) where: Base-Base interactions energy: -362.087 where: short stacking energy: -135.209 Base-Backbone interact. energy: 0.747 local terms energy: -131.637994 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 4.009 (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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -504.626853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.626853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702033 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -144.770 Base-Backbone interact. energy: 0.668 local terms energy: -111.375695 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -481.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.987563 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.072 local terms energy: -125.707253 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 2.415 (S_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: 82 Temperature: 1.350000 Total energy: -461.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.166111 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.796 local terms energy: -124.325018 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559125 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -169.873 Base-Backbone interact. energy: 0.311 local terms energy: -164.636439 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -587.055805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451489 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.041 local terms energy: -162.199709 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -588.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173217 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.002 local terms energy: -167.064478 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -573.916126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445248 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -151.342799 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -509.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.669357 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -141.841 Base-Backbone interact. energy: 1.525 local terms energy: -130.603337 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192752 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -142.234 Base-Backbone interact. energy: -1.068 local terms energy: -134.119469 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -44.879 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -500.422663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.562973 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.366 local terms energy: -135.845428 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 2.140 (S_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: 83 Temperature: 1.250000 Total energy: -491.324883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137677 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -133.452 Base-Backbone interact. energy: 0.966 local terms energy: -130.805652 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -461.692143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.692143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.490081 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.034 local terms energy: -120.846693 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 1.798 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -455.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.167483 (E_RNA) where: Base-Base interactions energy: -351.664 where: short stacking energy: -125.081 Base-Backbone interact. energy: 7.935 local terms energy: -117.438621 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -594.769804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011324 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -165.521210 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -587.922621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319275 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.004 local terms energy: -159.584432 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.015 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.300212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706349 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.000 local terms energy: -158.502405 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.667 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.096773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342740 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.214 local terms energy: -157.680124 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -523.594304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.863192 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.493 local terms energy: -130.277916 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -536.672660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328310 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.461 local terms energy: -137.548100 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.656 (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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.318067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907536 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.752 local terms energy: -138.025246 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -476.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.806322 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -139.978 Base-Backbone interact. energy: 0.227 local terms energy: -121.673821 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 6.550 (S_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: 84 Temperature: 1.300000 Total energy: -455.596219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.063052 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -113.834 Base-Backbone interact. energy: 1.502 local terms energy: -123.512556 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -476.770044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.770044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687696 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.444 local terms energy: -124.671383 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -590.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986740 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.992251 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.879 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -588.799675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011240 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.240 local terms energy: -160.621066 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -583.675256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970434 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.001 local terms energy: -168.158724 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -531.881839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460304 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -151.161 Base-Backbone interact. energy: -2.381 local terms energy: -129.217642 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -566.197719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801426 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.123 local terms energy: -161.669743 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.452 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -538.817762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376850 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.848 local terms energy: -132.557565 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -521.810253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.810253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257160 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -141.981 Base-Backbone interact. energy: 1.671 local terms energy: -138.396572 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -479.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.458424 (E_RNA) where: Base-Base interactions energy: -348.469 where: short stacking energy: -120.984 Base-Backbone interact. energy: 1.637 local terms energy: -135.626674 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -473.857719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.857719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140929 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -125.121 Base-Backbone interact. energy: 3.773 local terms energy: -128.012373 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -506.411422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590580 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.001 local terms energy: -137.896620 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -591.232209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348565 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.160 local terms energy: -158.955808 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -590.591194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.591194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652593 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.000 local terms energy: -169.573510 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -586.631471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027072 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.000 local terms energy: -158.467184 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.970 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -539.635108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.635108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668863 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -141.754 Base-Backbone interact. energy: -1.433 local terms energy: -148.679407 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -564.998400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273436 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.122 local terms energy: -149.685344 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.579 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -537.952588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.952588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.609520 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.759 local terms energy: -140.562411 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -522.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.543504 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.824 local terms energy: -136.667952 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -468.960207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476135 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -133.433 Base-Backbone interact. energy: 3.383 local terms energy: -119.003869 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -543.060744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.899445 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.001 local terms energy: -145.719142 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -464.885596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.885596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136619 (E_RNA) where: Base-Base interactions energy: -346.577 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.025 local terms energy: -120.534167 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -594.357051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573070 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.001 local terms energy: -164.458493 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.388 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -588.741624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352080 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -163.802841 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.700 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -588.922167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118556 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.157 local terms energy: -163.824047 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -574.561338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015339 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.437 local terms energy: -159.687419 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.049 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -522.819911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940370 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -142.888 Base-Backbone interact. energy: -1.080 local terms energy: -137.683651 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -565.337209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095154 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.812 local terms energy: -156.723550 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.955 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448268 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -140.788 Base-Backbone interact. energy: -1.296 local terms energy: -132.719679 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -545.825133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560635 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.005 local terms energy: -136.423069 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -471.366852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.870705 (E_RNA) where: Base-Base interactions energy: -342.234 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.038 local terms energy: -131.598216 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -475.104032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.104032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.339768 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -130.433 Base-Backbone interact. energy: 1.553 local terms energy: -109.108679 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -597.317580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506115 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.007 local terms energy: -167.067845 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -595.218109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378359 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.003 local terms energy: -163.150386 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -578.877097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473477 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -156.595925 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.903 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: 88 Temperature: 1.050000 Total energy: -582.396873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752547 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.277 local terms energy: -164.147114 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.608 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -543.579344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948005 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.687 local terms energy: -138.414217 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -528.854933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.698047 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -137.504 Base-Backbone interact. energy: -1.861 local terms energy: -147.601825 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -562.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604522 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.002 local terms energy: -152.023390 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -504.072187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.498593 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.799 local terms energy: -136.042542 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.589 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -476.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.620320 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.063 local terms energy: -139.461763 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -454.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.176181 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -133.598 Base-Backbone interact. energy: 1.865 local terms energy: -102.223799 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -586.812026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137237 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.003 local terms energy: -160.274509 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -593.066832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290467 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.005 local terms energy: -165.642008 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.023623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183040 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.000 local terms energy: -148.927307 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.637655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155839 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.007 local terms energy: -161.695838 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -557.959201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697686 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -151.291 Base-Backbone interact. energy: 0.137 local terms energy: -149.116820 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -45.651 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -578.340825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470584 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.000 local terms energy: -152.118047 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.435 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -510.120296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961555 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.146 local terms energy: -129.047568 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -514.226576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.490326 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.390 local terms energy: -129.637165 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.004 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -463.922259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.922259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848851 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -128.234 Base-Backbone interact. energy: 0.138 local terms energy: -117.959061 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -441.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.015876 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -113.983 Base-Backbone interact. energy: -1.187 local terms energy: -123.858441 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 5.777 (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: 90 Temperature: 0.900000 Total energy: -588.551673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798583 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.779 local terms energy: -160.101790 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -588.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273404 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.289 local terms energy: -164.432176 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -579.732916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869918 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -156.595 Base-Backbone interact. energy: 0.157 local terms energy: -165.475953 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.954 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: 90 Temperature: 1.050000 Total energy: -577.132534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473521 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.046 local terms energy: -163.649687 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -573.876219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509031 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.291 local terms energy: -164.587645 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -537.913508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432773 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.113 local terms energy: -148.519300 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -532.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671307 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.184 local terms energy: -150.299075 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -41.088 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -490.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.926508 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -134.651 Base-Backbone interact. energy: 4.668 local terms energy: -128.984878 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -41.856 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -472.711652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.406925 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.854 local terms energy: -121.729510 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 3.695 (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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -462.261133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.202069 (E_RNA) where: Base-Base interactions energy: -350.976 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.383 local terms energy: -117.842766 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -36.378 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -601.916598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054867 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.001 local terms energy: -164.196428 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -590.132872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270586 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.024 local terms energy: -164.619924 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.859 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -582.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842882 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.242 local terms energy: -150.239434 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -580.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449112 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.294 local terms energy: -148.346869 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -576.496276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580505 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -157.843 Base-Backbone interact. energy: 0.067 local terms energy: -156.194315 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.616 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -516.465148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.465148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058187 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -136.236 Base-Backbone interact. energy: 0.655 local terms energy: -132.743961 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -35.991 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: 91 Temperature: 1.200000 Total energy: -546.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.183737 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.394 local terms energy: -142.076045 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -473.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968124 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -125.091 Base-Backbone interact. energy: 0.549 local terms energy: -119.574056 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 4.210 (S_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: -503.815310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601228 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -137.540 Base-Backbone interact. energy: 1.118 local terms energy: -128.044751 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -455.095853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.424994 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.126 local terms energy: -114.327021 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.808217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939595 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -171.106266 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.922 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: 92 Temperature: 0.950000 Total energy: -590.355489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433251 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.747367 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -581.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741162 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.041 local terms energy: -154.170270 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -584.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941129 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.122 local terms energy: -156.116790 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.073 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -569.327150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480240 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -151.552723 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.816 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -524.437607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.833035 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -136.128 Base-Backbone interact. energy: 1.470 local terms energy: -140.153093 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.194 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -487.087193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.087193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435349 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -124.783 Base-Backbone interact. energy: 2.910 local terms energy: -135.686867 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -540.621348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958856 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.728 local terms energy: -146.996048 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -474.518853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.518853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.096338 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.294 local terms energy: -140.254193 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -494.887215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.434452 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.408 local terms energy: -130.508176 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -41.546 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -588.122034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410123 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.370 local terms energy: -163.951451 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -584.791116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150263 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.041 local terms energy: -168.079622 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -581.188102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358636 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.000 local terms energy: -151.755693 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -582.539630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008313 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.001 local terms energy: -164.725756 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -559.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830297 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.042 local terms energy: -150.071122 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.274 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -504.380494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798169 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -141.531 Base-Backbone interact. energy: -1.921 local terms energy: -140.150603 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -507.255936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.646312 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -142.231 Base-Backbone interact. energy: 2.679 local terms energy: -126.903654 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -37.115 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -523.495827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942842 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.801 local terms energy: -120.849405 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.166920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.640073 (E_RNA) where: Base-Base interactions energy: -329.782 where: short stacking energy: -125.044 Base-Backbone interact. energy: 1.576 local terms energy: -137.434158 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -478.149173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.764410 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -132.513 Base-Backbone interact. energy: -2.067 local terms energy: -128.068935 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 5.615 (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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -589.760761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867646 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.143 local terms energy: -160.882778 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -593.230506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408509 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.183718 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -579.528634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982150 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.004 local terms energy: -160.151321 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -574.014790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618102 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.003 local terms energy: -158.701660 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -575.830744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222224 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.239 local terms energy: -155.632482 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.428 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.284157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785716 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -142.164 Base-Backbone interact. energy: 0.555 local terms energy: -138.675260 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490067 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.536 local terms energy: -129.953257 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -43.058 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -498.559979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388064 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.088 local terms energy: -124.938049 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -38.573 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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.972824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508060 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -128.055 Base-Backbone interact. energy: 0.969 local terms energy: -125.022226 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -448.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397187 (E_RNA) where: Base-Base interactions energy: -331.081 where: short stacking energy: -115.748 Base-Backbone interact. energy: 1.448 local terms energy: -120.764050 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 1.988 (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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -594.997958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386133 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.158 local terms energy: -166.219580 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -584.328106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427693 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.006 local terms energy: -165.917143 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -580.602001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223069 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.003 local terms energy: -154.378415 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -582.394731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629869 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.499922 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.438 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: 95 Temperature: 1.100000 Total energy: -561.001714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.001714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450513 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -147.172616 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -505.489620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.489620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916343 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -134.169 Base-Backbone interact. energy: 1.652 local terms energy: -140.824275 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -511.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.847345 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.163 local terms energy: -120.364736 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.343986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122515 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -133.883 Base-Backbone interact. energy: 0.542 local terms energy: -145.695906 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -486.895268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994109 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -136.536 Base-Backbone interact. energy: 0.768 local terms energy: -132.300402 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -448.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.635040 (E_RNA) where: Base-Base interactions energy: -330.169 where: short stacking energy: -122.317 Base-Backbone interact. energy: 0.925 local terms energy: -124.087042 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -600.945867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233102 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.123 local terms energy: -168.622060 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.209 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.167396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660117 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.002 local terms energy: -156.898875 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.496539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042905 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.048 local terms energy: -165.028811 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.057 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -576.400139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783257 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.001 local terms energy: -156.911993 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.890 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -562.398386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605096 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.000 local terms energy: -151.965871 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -518.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.547518 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.286 local terms energy: -129.903060 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.678 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.242797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924307 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -136.458 Base-Backbone interact. energy: 1.869 local terms energy: -131.989660 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -505.431595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.690150 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -140.577 Base-Backbone interact. energy: 0.281 local terms energy: -126.203401 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -445.063090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.063090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.372372 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -110.627 Base-Backbone interact. energy: 1.649 local terms energy: -125.146011 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 2.309 (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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -485.900269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690352 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -130.073 Base-Backbone interact. energy: 1.987 local terms energy: -124.387954 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.404 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -592.574677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887548 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.002 local terms energy: -162.179703 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.483 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -588.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390470 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.000 local terms energy: -165.204568 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.782962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169886 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -162.681235 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -578.854700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197790 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.001 local terms energy: -157.942537 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -572.917410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312843 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.001 local terms energy: -158.854239 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -538.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.443978 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -142.773 Base-Backbone interact. energy: 3.326 local terms energy: -148.593262 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -37.679 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -495.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.651833 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -137.822 Base-Backbone interact. energy: 3.242 local terms energy: -132.429424 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -483.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135160 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -131.447 Base-Backbone interact. energy: -2.144 local terms energy: -115.743552 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -508.629691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389757 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.457 local terms energy: -131.808884 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -470.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.873168 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.159 local terms energy: -122.914397 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -35.390 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -592.498252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.498252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688121 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.291 local terms energy: -171.240872 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -587.137762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718092 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.164 local terms energy: -162.051953 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.777934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230845 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.003 local terms energy: -165.114872 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -582.027150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.509697 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.273900 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -567.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058999 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.002 local terms energy: -154.553582 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.493 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -513.573732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.987624 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -143.136 Base-Backbone interact. energy: 1.012 local terms energy: -131.292772 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -41.598 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -496.466204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938788 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.143 local terms energy: -123.635674 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -489.614581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103565 (E_RNA) where: Base-Base interactions energy: -361.698 where: short stacking energy: -130.924 Base-Backbone interact. energy: 0.396 local terms energy: -129.931709 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -516.925728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.604799 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.502 local terms energy: -137.954097 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -474.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.082756 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -124.053 Base-Backbone interact. energy: 0.064 local terms energy: -135.847356 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -595.452713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768928 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.002 local terms energy: -164.355674 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -583.233946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535488 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.587823 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -586.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521611 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.122 local terms energy: -163.291734 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -570.661708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865301 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.001 local terms energy: -158.580724 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.878 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -577.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379608 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.813671 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.096 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: 99 Temperature: 1.150000 Total energy: -513.533733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.825424 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.577 local terms energy: -139.554568 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.290959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.290959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564562 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.430 local terms energy: -141.337444 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -535.276714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.276714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.561283 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.246 local terms energy: -141.261696 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039929 (E_RNA) where: Base-Base interactions energy: -370.434 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.245 local terms energy: -133.360623 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -471.507040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.507040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732965 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -130.151 Base-Backbone interact. energy: 7.075 local terms energy: -126.802422 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.724 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.935756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336600 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.003 local terms energy: -172.513639 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -593.540975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769021 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.000 local terms energy: -160.310729 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -579.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450601 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.000 local terms energy: -158.255123 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.951257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041714 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.002 local terms energy: -153.785485 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -562.007143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239449 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.000 local terms energy: -149.472343 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.411 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.048271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.502569 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -136.244 Base-Backbone interact. energy: 4.344 local terms energy: -138.607906 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -538.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103110 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.091 local terms energy: -144.101676 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -493.982343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.982343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293598 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.706 local terms energy: -120.885091 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -38.043 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -497.741324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052696 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -136.278 Base-Backbone interact. energy: 0.642 local terms energy: -136.899839 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -509.080435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999742 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.842 local terms energy: -133.129001 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966720 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.211 local terms energy: -159.037925 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.172741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328156 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.000 local terms energy: -166.198407 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -576.529942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667177 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.003 local terms energy: -152.927762 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.650 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -573.603928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170821 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.851720 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -562.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100483 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.008 local terms energy: -148.809901 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.698 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -536.241963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435725 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -143.704 Base-Backbone interact. energy: 1.153 local terms energy: -139.330232 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -498.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.598426 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.193 local terms energy: -143.278705 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -493.490421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.490421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620455 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -132.317 Base-Backbone interact. energy: -1.326 local terms energy: -119.773573 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -9.216 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -490.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.281442 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.753 local terms energy: -119.557982 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -495.796332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113279 (E_RNA) where: Base-Base interactions energy: -359.138 where: short stacking energy: -120.865 Base-Backbone interact. energy: 0.037 local terms energy: -139.215247 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.388784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512645 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.947845 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -582.868424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214469 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.280 local terms energy: -153.444775 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.934 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -585.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750770 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.002 local terms energy: -153.515691 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.244302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388204 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.000 local terms energy: -154.828816 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -557.038545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217432 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.714 local terms energy: -146.403263 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -525.541841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214535 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -146.390 Base-Backbone interact. energy: 1.219 local terms energy: -146.638309 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -502.708179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.708179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.460214 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -140.025 Base-Backbone interact. energy: 0.341 local terms energy: -125.878599 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.389 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -515.300253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.300253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539095 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.005 local terms energy: -128.653500 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.267 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.303154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.303154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936554 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.760 local terms energy: -137.890633 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -485.035293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275326 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.630 local terms energy: -118.948477 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -37.523 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: 103 Temperature: 0.900000 Total energy: -598.308924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025851 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -167.859 Base-Backbone interact. energy: 0.760 local terms energy: -164.546562 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.970 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -594.094625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334543 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.045 local terms energy: -163.943085 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.994 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -567.052419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353839 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.158 local terms energy: -142.070215 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -577.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228263 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.522 local terms energy: -148.449196 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -568.903255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166566 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.475018 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -525.619200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.619200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.073545 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.260 local terms energy: -145.699843 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -501.618783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.745943 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.839 local terms energy: -134.889957 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -488.331067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259887 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -130.709 Base-Backbone interact. energy: -1.097 local terms energy: -122.867286 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -501.134284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.625883 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -136.180 Base-Backbone interact. energy: 4.926 local terms energy: -127.267890 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -38.194 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -481.708722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451918 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -128.189 Base-Backbone interact. energy: 1.282 local terms energy: -129.329998 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.183904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515565 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.003 local terms energy: -164.080514 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.220 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563872 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -164.916 Base-Backbone interact. energy: 0.201 local terms energy: -168.766247 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.426 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -580.311867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552351 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.000 local terms energy: -152.873415 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -569.875343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249991 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.222 local terms energy: -155.391852 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -570.007383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258762 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.041 local terms energy: -156.715344 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -530.972569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.195038 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.003 local terms energy: -130.646481 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -502.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557065 (E_RNA) where: Base-Base interactions energy: -370.410 where: short stacking energy: -137.556 Base-Backbone interact. energy: 1.773 local terms energy: -134.965920 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -484.594158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.530307 (E_RNA) where: Base-Base interactions energy: -350.273 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.424 local terms energy: -136.832847 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -37.843 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -497.057776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.057776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.753833 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -131.256 Base-Backbone interact. energy: 2.150 local terms energy: -134.634347 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -38.751 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -488.804428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.804428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158815 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.386 local terms energy: -126.602880 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.061654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083000 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.000 local terms energy: -177.649343 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -595.216147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354531 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.003 local terms energy: -163.336585 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -49.395 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -582.130793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362910 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -164.451 Base-Backbone interact. energy: 1.288 local terms energy: -159.024164 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.959246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256635 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.002 local terms energy: -154.700867 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.761076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063822 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.429 local terms energy: -162.658817 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.286075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774963 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.004 local terms energy: -139.243546 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -505.762499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661890 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -128.156 Base-Backbone interact. energy: 0.814 local terms energy: -147.014025 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -479.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.597694 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -124.244 Base-Backbone interact. energy: 1.051 local terms energy: -131.800392 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.271 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -482.583447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.583447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269233 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -138.295 Base-Backbone interact. energy: 2.623 local terms energy: -123.873248 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.758 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -473.955447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.955447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024391 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.955 local terms energy: -122.938585 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -594.733908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855382 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.006 local terms energy: -162.065859 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.612 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: 106 Temperature: 0.950000 Total energy: -599.475586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673524 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.000 local terms energy: -164.316976 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -587.487288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833198 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -159.829609 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.372 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -570.322013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567997 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.494 local terms energy: -162.963971 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -538.932855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210121 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.255 local terms energy: -149.436866 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -551.393537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672598 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.002 local terms energy: -146.039479 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.065 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: 106 Temperature: 1.200000 Total energy: -503.973155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461740 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.143 local terms energy: -124.330721 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -501.257461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.199660 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.980 local terms energy: -133.462916 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -37.243 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -503.329527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832637 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.238 local terms energy: -131.269126 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.503 (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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -468.285652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.299602 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -124.839 Base-Backbone interact. energy: 0.425 local terms energy: -124.454873 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.874245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173341 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.002 local terms energy: -164.606717 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -589.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718077 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.002 local terms energy: -165.880542 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691544 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.004 local terms energy: -166.837335 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -570.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979524 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.015 local terms energy: -146.229995 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -534.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.846836 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -151.990 Base-Backbone interact. energy: 0.514 local terms energy: -135.568894 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -562.826299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063992 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.026 local terms energy: -154.397716 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.662 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -496.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.609183 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.335 local terms energy: -130.058986 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.826 (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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -508.322312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396680 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.317 local terms energy: -133.537559 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.409 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.247511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198085 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.445 local terms energy: -125.540804 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -480.778994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.778994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.205251 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -140.006 Base-Backbone interact. energy: 4.988 local terms energy: -118.726985 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.743272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079810 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.000 local terms energy: -160.041251 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.953856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359111 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.000 local terms energy: -147.996883 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.598 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -575.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570555 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.003 local terms energy: -155.246888 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -577.098733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547344 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -157.569255 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.614 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -544.098298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447022 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.038 local terms energy: -149.262158 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -554.686098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905872 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.017 local terms energy: -150.283289 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -502.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.397029 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -127.335 Base-Backbone interact. energy: 1.453 local terms energy: -136.371511 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.666 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -500.212698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271180 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.700 local terms energy: -136.706489 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -509.790214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.790214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.782876 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -133.177 Base-Backbone interact. energy: 3.963 local terms energy: -139.417924 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.400 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -490.838807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.838807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432990 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -126.077 Base-Backbone interact. energy: 1.884 local terms energy: -127.439463 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.220 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -593.471768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985639 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.000 local terms energy: -161.908505 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.051 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -588.318192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601508 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.006 local terms energy: -157.606463 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.934 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -581.089536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175236 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.007 local terms energy: -159.481624 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.486 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.283378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527903 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.000 local terms energy: -158.675710 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -558.395830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640831 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.280 local terms energy: -147.718302 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -568.595201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971728 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.002 local terms energy: -154.610758 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -509.074665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182823 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -135.553 Base-Backbone interact. energy: 4.152 local terms energy: -145.646964 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.314 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -485.548432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977261 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.118 local terms energy: -119.378814 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -485.475978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317523 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -136.060 Base-Backbone interact. energy: 0.807 local terms energy: -134.212787 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 3.842 (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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -466.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169626 (E_RNA) where: Base-Base interactions energy: -338.546 where: short stacking energy: -116.632 Base-Backbone interact. energy: 0.955 local terms energy: -130.873677 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -594.741741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171840 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.002 local terms energy: -166.269889 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.337 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -592.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450814 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.074 local terms energy: -159.414063 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.496 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: 110 Temperature: 1.000000 Total energy: -582.736329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946370 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.001 local terms energy: -162.960468 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -582.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665730 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.009177 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.932 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.733365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073465 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.131 local terms energy: -156.037928 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -526.275327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.476896 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.112 local terms energy: -135.833779 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -502.368971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583062 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.555 local terms energy: -132.861985 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -488.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836796 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -135.382 Base-Backbone interact. energy: -1.583 local terms energy: -118.116522 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -34.772 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -485.941330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.941330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.986501 (E_RNA) where: Base-Base interactions energy: -354.042 where: short stacking energy: -132.388 Base-Backbone interact. energy: -1.955 local terms energy: -131.989755 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -473.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.179928 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -118.242 Base-Backbone interact. energy: 0.484 local terms energy: -132.564650 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -39.742 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -591.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157000 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.265 local terms energy: -162.012254 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -583.556763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315479 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.329 local terms energy: -160.669839 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.833 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -581.924021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313698 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.642 local terms energy: -161.497933 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.920 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -572.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956251 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -154.401659 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -564.190899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547420 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.044 local terms energy: -155.901623 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.489 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -500.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.496468 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.459 local terms energy: -137.243554 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.746 (S_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: 111 Temperature: 1.200000 Total energy: -528.490281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.931034 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.055 local terms energy: -141.057476 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -500.029511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.475760 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.131 local terms energy: -127.142499 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.948200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.948200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905585 (E_RNA) where: Base-Base interactions energy: -344.783 where: short stacking energy: -125.634 Base-Backbone interact. energy: 0.392 local terms energy: -133.548034 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -481.514161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.514161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517479 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -132.977 Base-Backbone interact. energy: 4.533 local terms energy: -124.236679 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.573 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -604.914390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111808 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.005 local terms energy: -169.245026 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -584.876534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218519 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.278 local terms energy: -167.082721 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -580.692587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862999 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.280 local terms energy: -159.037299 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -574.472375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822751 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.002 local terms energy: -156.094708 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -48.554 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -509.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.555489 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -133.779 Base-Backbone interact. energy: 2.378 local terms energy: -136.785582 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -36.688 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -564.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895314 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.012 local terms energy: -151.780273 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.885 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -533.944733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832926 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.085 local terms energy: -137.438394 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.800 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -506.315909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.315909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239683 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -132.421 Base-Backbone interact. energy: -1.721 local terms energy: -139.856032 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -490.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.353090 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.175 local terms energy: -130.975648 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -479.621715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.621715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054072 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -131.290 Base-Backbone interact. energy: 3.556 local terms energy: -123.044812 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -590.894713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045230 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.002 local terms energy: -165.266432 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.624256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779829 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.715165 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -587.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629698 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.001 local terms energy: -165.399636 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.518551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763459 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.002 local terms energy: -155.217923 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -500.875981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.875981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096004 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -129.850 Base-Backbone interact. energy: 0.501 local terms energy: -140.359939 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -549.753012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275298 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.306 local terms energy: -144.278889 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -569.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068733 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.000 local terms energy: -156.533664 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.440 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -513.921863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856499 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -140.612 Base-Backbone interact. energy: 0.659 local terms energy: -137.305992 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -484.514932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.514932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.090368 (E_RNA) where: Base-Base interactions energy: -361.575 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.841 local terms energy: -124.809524 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -484.300860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906302 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.019 local terms energy: -132.166412 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -591.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046449 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.001 local terms energy: -161.849633 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -585.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123624 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.732519 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -586.129114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218594 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.041 local terms energy: -158.546893 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -580.032570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315887 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.123 local terms energy: -157.607008 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.892 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -549.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554735 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.032 local terms energy: -143.491789 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -482.929401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.929401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.151767 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -127.448 Base-Backbone interact. energy: 0.572 local terms energy: -123.827813 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -557.548935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130193 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.153960 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.593 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -510.311840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631136 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -135.883 Base-Backbone interact. energy: 2.911 local terms energy: -136.215590 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.759 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: 114 Temperature: 1.300000 Total energy: -481.343823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.343823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671011 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -135.680 Base-Backbone interact. energy: 0.478 local terms energy: -120.996024 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -487.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.354122 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -129.993 Base-Backbone interact. energy: 0.239 local terms energy: -134.636081 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -592.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992003 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -165.678180 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -578.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531053 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.166 local terms energy: -160.708187 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -577.210244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472392 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.000 local terms energy: -155.001763 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.419 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -580.644896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108933 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.489512 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.538 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: 115 Temperature: 1.100000 Total energy: -556.845089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020874 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.122 local terms energy: -145.685656 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -560.694126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237651 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.003 local terms energy: -152.373589 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.549 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: 115 Temperature: 1.200000 Total energy: -487.915980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.915980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.086209 (E_RNA) where: Base-Base interactions energy: -354.790 where: short stacking energy: -128.458 Base-Backbone interact. energy: 0.220 local terms energy: -134.515750 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -503.326967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.326967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421902 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.905 local terms energy: -132.274702 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -495.973532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.050008 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -139.169 Base-Backbone interact. energy: -1.051 local terms energy: -125.401083 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -485.201394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836155 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.153 local terms energy: -120.073227 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -38.784 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -586.100803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397690 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.011 local terms energy: -159.817240 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494844 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.000 local terms energy: -171.046885 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.981 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -592.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933164 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.279 local terms energy: -158.495519 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -576.617236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777352 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.577 local terms energy: -160.321086 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -564.624185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292923 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.000 local terms energy: -159.097905 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.969 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -562.894764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305046 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.005 local terms energy: -138.664890 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -47.293 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -506.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.366059 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.398 local terms energy: -133.948954 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.346 (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: 116 Temperature: 1.250000 Total energy: -486.187788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232170 (E_RNA) where: Base-Base interactions energy: -361.808 where: short stacking energy: -128.368 Base-Backbone interact. energy: 1.280 local terms energy: -129.704363 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 4.044 (S_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: -497.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300783 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.603 local terms energy: -127.908782 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -476.074137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589324 (E_RNA) where: Base-Base interactions energy: -354.339 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.361 local terms energy: -122.995954 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -590.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645752 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.002 local terms energy: -165.650970 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.089 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -589.514320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679319 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.001 local terms energy: -157.301332 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389471 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -165.771669 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.842 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.320562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690930 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.019 local terms energy: -158.474902 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.700873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141068 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.575 local terms energy: -166.628624 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -574.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739631 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -161.837 Base-Backbone interact. energy: 1.827 local terms energy: -155.730949 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -509.613949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.613949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.500855 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -140.782 Base-Backbone interact. energy: 3.911 local terms energy: -137.233740 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -495.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533448 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -128.454 Base-Backbone interact. energy: 0.601 local terms energy: -132.848208 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -477.016445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.016445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.076363 (E_RNA) where: Base-Base interactions energy: -350.494 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.448 local terms energy: -127.133868 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -476.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.151401 (E_RNA) where: Base-Base interactions energy: -350.459 where: short stacking energy: -128.614 Base-Backbone interact. energy: -4.093 local terms energy: -123.599507 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.205121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330204 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -173.014484 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -578.921775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040753 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.982752 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -575.740542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019569 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.005 local terms energy: -150.223914 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -572.752208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968229 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.026 local terms energy: -149.913117 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.017472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436864 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.008 local terms energy: -157.702923 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.242 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -565.936721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256248 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.581505 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.524529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.573932 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -128.165 Base-Backbone interact. energy: 0.235 local terms energy: -139.379071 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.068 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -517.825001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300950 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.421 local terms energy: -143.547449 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.548 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -473.276755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.276755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.327928 (E_RNA) where: Base-Base interactions energy: -365.715 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.077 local terms energy: -109.027508 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -467.862381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727123 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -127.499 Base-Backbone interact. energy: 0.557 local terms energy: -124.868130 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -595.074868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.387149 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.365277 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.244 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -578.524310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676586 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.129 local terms energy: -159.300119 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -577.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164017 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.004 local terms energy: -157.283353 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.545 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -572.394892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658386 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.995306 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -573.033675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177038 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.003 local terms energy: -158.869660 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.741 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: 119 Temperature: 1.150000 Total energy: -559.567330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113309 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.001 local terms energy: -136.862578 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -47.390 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -516.363630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231888 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -139.111 Base-Backbone interact. energy: 0.443 local terms energy: -132.326242 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.745 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -497.187894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.345262 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -141.217 Base-Backbone interact. energy: 3.036 local terms energy: -124.060240 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -483.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054364 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.485 local terms energy: -121.792661 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -42.343 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -458.504739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.504739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844150 (E_RNA) where: Base-Base interactions energy: -348.021 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.827 local terms energy: -112.995568 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.368038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665935 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.217 local terms energy: -170.898737 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.049 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: 120 Temperature: 0.950000 Total energy: -591.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463936 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -167.730716 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -589.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964958 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.015679 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.503196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102778 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.814 local terms energy: -145.677861 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -568.838220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638735 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.163 local terms energy: -151.934520 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -564.837973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536298 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.282 local terms energy: -153.241094 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -48.126 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -512.388535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667969 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -141.379 Base-Backbone interact. energy: 4.459 local terms energy: -139.326632 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -41.096 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -476.293932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824539 (E_RNA) where: Base-Base interactions energy: -352.268 where: short stacking energy: -129.783 Base-Backbone interact. energy: -0.798 local terms energy: -126.239952 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -480.051231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273603 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -126.582 Base-Backbone interact. energy: -2.121 local terms energy: -123.033219 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -37.615 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -485.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364326 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.188 local terms energy: -128.458382 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -600.134501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268335 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.032 local terms energy: -164.304018 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -594.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685658 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.280 local terms energy: -167.046954 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -582.050149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602114 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.003 local terms energy: -155.898443 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.553238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823076 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.000 local terms energy: -150.576457 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -52.153 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -567.313120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783909 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.239 local terms energy: -152.441001 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -565.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366391 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -149.574 Base-Backbone interact. energy: 1.591 local terms energy: -156.399046 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -515.071674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.071674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884229 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -138.743 Base-Backbone interact. energy: 5.161 local terms energy: -144.818508 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.057 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.733877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445936 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.053 local terms energy: -132.619615 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -484.581230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668834 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.160 local terms energy: -131.703895 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.988 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -469.998516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.577607 (E_RNA) where: Base-Base interactions energy: -357.379 where: short stacking energy: -134.256 Base-Backbone interact. energy: -2.145 local terms energy: -111.053570 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -37.805 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -595.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044403 (E_RNA) where: Base-Base interactions energy: -427.085 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.000 local terms energy: -168.959517 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.795 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -588.752870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902326 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.001 local terms energy: -163.178213 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940318 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.436053 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.546 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -575.233921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422403 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.376746 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.458 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -564.757572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133639 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -154.113 Base-Backbone interact. energy: 0.058 local terms energy: -159.729483 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.817 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -554.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982742 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.247 local terms energy: -151.126398 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -503.441715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419104 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.205 local terms energy: -144.312137 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -508.874437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422876 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.504 local terms energy: -139.717655 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -505.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731373 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.905 local terms energy: -124.829393 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -37.974 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: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -467.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.791110 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -129.404 Base-Backbone interact. energy: 0.054 local terms energy: -118.766098 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -583.772222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841186 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.010 local terms energy: -152.397330 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.397 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -591.513920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562905 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.122 local terms energy: -157.029630 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -576.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047717 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.000 local terms energy: -159.439042 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -582.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740538 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -162.557319 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.825 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -562.785594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991959 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.158 local terms energy: -150.117485 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.768 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -561.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999262 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.054 local terms energy: -150.818231 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -501.433894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166169 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -136.519 Base-Backbone interact. energy: 2.193 local terms energy: -129.623009 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -513.512107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.512107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.228591 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -139.808 Base-Backbone interact. energy: -1.060 local terms energy: -133.775206 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -37.920 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -493.894252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.460320 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -136.252 Base-Backbone interact. energy: 1.773 local terms energy: -117.981709 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -449.714460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586785 (E_RNA) where: Base-Base interactions energy: -330.381 where: short stacking energy: -116.806 Base-Backbone interact. energy: 0.897 local terms energy: -121.102780 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.596 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -593.164340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574595 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.002 local terms energy: -168.089574 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -589.424199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651121 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.002 local terms energy: -157.896136 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -582.103548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309119 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.280 local terms energy: -154.854367 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -566.413165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901119 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.197 local terms energy: -151.498979 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.865 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -550.775842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977795 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.012 local terms energy: -141.102421 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -45.058 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -556.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285777 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.003 local terms energy: -147.648390 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.197 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -530.543838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.543838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244775 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -141.677 Base-Backbone interact. energy: 0.550 local terms energy: -135.376751 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.834 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: 124 Temperature: 1.250000 Total energy: -484.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070893 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.454 local terms energy: -137.910474 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.353 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.696072 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -134.033 Base-Backbone interact. energy: 1.529 local terms energy: -128.702788 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -439.472227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.472227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245943 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -119.929 Base-Backbone interact. energy: 0.201 local terms energy: -106.157639 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -588.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331311 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.808865 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.153 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -582.923736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961945 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.360 local terms energy: -157.940966 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -580.926722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343970 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -155.318556 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -568.573891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.718802 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -162.029 Base-Backbone interact. energy: -1.056 local terms energy: -151.229714 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -560.687173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804109 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.002 local terms energy: -153.652270 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -559.427659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932514 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -150.842398 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -518.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.908546 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -136.290 Base-Backbone interact. energy: -1.595 local terms energy: -139.590273 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -491.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292543 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.239 local terms energy: -127.518916 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -36.844 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -477.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413841 (E_RNA) where: Base-Base interactions energy: -352.828 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.783 local terms energy: -124.802692 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.032 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -429.846301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.935064 (E_RNA) where: Base-Base interactions energy: -317.956 where: short stacking energy: -118.425 Base-Backbone interact. energy: 0.177 local terms energy: -114.156045 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -593.874862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968772 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.003 local terms energy: -162.832561 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -588.976616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.301472 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.000 local terms energy: -158.707783 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -579.092184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452276 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.000 local terms energy: -166.406765 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.514 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -570.184976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403977 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.239 local terms energy: -157.288950 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -564.098068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592552 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.435095 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -554.730138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018915 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.404 local terms energy: -154.137189 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.429 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -503.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530816 (E_RNA) where: Base-Base interactions energy: -365.146 where: short stacking energy: -125.847 Base-Backbone interact. energy: 1.834 local terms energy: -140.218734 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.450 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -510.990151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.990151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079862 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -145.185 Base-Backbone interact. energy: 0.493 local terms energy: -135.430740 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.464 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -481.226899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.105338 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -133.618 Base-Backbone interact. energy: 0.030 local terms energy: -123.504281 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -454.518373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.518373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.676931 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -125.645 Base-Backbone interact. energy: 1.352 local terms energy: -100.960846 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.707313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867707 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -167.028314 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.695 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -585.454847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659363 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -159.340 Base-Backbone interact. energy: 1.387 local terms energy: -164.011006 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -580.812514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863485 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.002 local terms energy: -160.550031 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -576.952352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267270 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.001 local terms energy: -154.274084 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.350 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267836 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.049 local terms energy: -157.779587 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -559.375484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575180 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.002 local terms energy: -146.960059 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -510.555068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.555068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945736 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.986 local terms energy: -138.718634 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -490.880278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002864 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.385 local terms energy: -131.591278 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.123 (S_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: 127 Temperature: 1.300000 Total energy: -487.406246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583796 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.263 local terms energy: -134.011777 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -477.111546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.111546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.066413 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.400 local terms energy: -120.755412 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.955 (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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -591.828931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956029 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.253 local terms energy: -160.794427 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -587.369606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.369606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568904 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -167.833352 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -47.582 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.917381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062861 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.626828 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -575.926157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980670 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.739 local terms energy: -154.903911 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.180 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -564.716305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.716305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025507 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.002 local terms energy: -160.741135 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.829 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: 128 Temperature: 1.150000 Total energy: -566.645770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137007 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.010 local terms energy: -146.827770 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -49.093 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -521.210914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.210914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.380877 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -141.121 Base-Backbone interact. energy: 2.766 local terms energy: -145.559164 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -500.388625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.388625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430123 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -138.118 Base-Backbone interact. energy: 1.472 local terms energy: -133.270005 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -483.254872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.254872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.255512 (E_RNA) where: Base-Base interactions energy: -360.782 where: short stacking energy: -131.504 Base-Backbone interact. energy: -1.218 local terms energy: -127.256092 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 6.001 (S_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: 128 Temperature: 1.350000 Total energy: -481.572970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.572970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.497567 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -126.483 Base-Backbone interact. energy: 0.898 local terms energy: -123.189743 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -36.019 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -595.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201231 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.002 local terms energy: -166.628534 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -582.831885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289101 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.003 local terms energy: -151.164165 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -579.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954101 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.456447 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -570.775283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003152 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.122 local terms energy: -148.948729 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -576.481801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.587819 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.003 local terms energy: -154.910317 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.505 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238313 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.001 local terms energy: -162.758431 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -52.917 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -512.977018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256002 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -126.941 Base-Backbone interact. energy: -2.203 local terms energy: -140.308319 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -494.795853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346103 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -131.120 Base-Backbone interact. energy: -2.044 local terms energy: -133.058712 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -39.350 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -502.407478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.407478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833904 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.921 local terms energy: -122.416504 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -481.061346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.061346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.090113 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -132.470 Base-Backbone interact. energy: 2.876 local terms energy: -124.205402 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -590.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059664 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -156.491107 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.073 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -594.408723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606932 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.044 local terms energy: -162.124543 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -580.365095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744264 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -160.268 Base-Backbone interact. energy: 0.184 local terms energy: -150.829408 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -577.196680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345386 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.436 local terms energy: -159.239905 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -566.639682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766772 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.576 local terms energy: -153.068955 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -567.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941652 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.003 local terms energy: -149.761047 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.801 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -524.934164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218678 (E_RNA) where: Base-Base interactions energy: -389.380 where: short stacking energy: -133.898 Base-Backbone interact. energy: 2.003 local terms energy: -137.841680 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.366 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -513.775096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.775096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.299969 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.544 local terms energy: -143.490500 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -483.403256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996480 (E_RNA) where: Base-Base interactions energy: -355.862 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.942 local terms energy: -128.192302 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -498.939945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.939945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527925 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -137.584 Base-Backbone interact. energy: 0.544 local terms energy: -126.434791 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -593.589097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715850 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.000 local terms energy: -158.408358 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -590.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661574 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -163.917 Base-Backbone interact. energy: 0.699 local terms energy: -166.168176 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -581.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437411 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.005 local terms energy: -161.895767 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.085 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -575.488793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705543 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.002 local terms energy: -153.640441 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.685 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -556.347429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018930 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.174 local terms energy: -155.152533 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.677 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: 131 Temperature: 1.150000 Total energy: -566.273599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427926 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -155.058 Base-Backbone interact. energy: 0.702 local terms energy: -158.927573 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -511.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919212 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.697 local terms energy: -140.170844 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 5.883 (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: 131 Temperature: 1.250000 Total energy: -521.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935695 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.693 local terms energy: -155.491045 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -44.888 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.383385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.318849 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -138.454 Base-Backbone interact. energy: 2.240 local terms energy: -125.012354 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -39.991 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -498.080119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526844 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.604 local terms energy: -122.127960 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -38.282 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -596.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551620 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.000 local terms energy: -171.609563 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -52.051 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -584.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936281 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.003 local terms energy: -154.633572 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -586.381542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546212 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.605010 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.279778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.472972 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.717 local terms energy: -158.702379 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -567.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657919 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.003 local terms energy: -159.006127 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.826 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.797278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542905 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.001 local terms energy: -147.087150 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.606572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703533 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.824 local terms energy: -135.460987 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.711587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206541 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -137.988 Base-Backbone interact. energy: -1.246 local terms energy: -121.433502 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -493.488015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544826 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -136.430 Base-Backbone interact. energy: 2.873 local terms energy: -130.723023 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -39.918 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: 132 Temperature: 1.350000 Total energy: -480.840716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335239 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.791 local terms energy: -125.333176 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -598.976786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.174391 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.000 local terms energy: -167.569421 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -586.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742739 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.041 local terms energy: -153.368130 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.376 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -576.028356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796746 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.004 local terms energy: -159.333919 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -46.481 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -577.134587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.134587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242341 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.093213 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -566.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572625 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.003 local terms energy: -144.194312 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -557.205762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.205762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577136 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.002 local terms energy: -144.380234 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -519.064136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.064136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684087 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.563 local terms energy: -145.884194 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937975 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -138.866 Base-Backbone interact. energy: 0.430 local terms energy: -127.855866 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.580303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.455662 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -140.625 Base-Backbone interact. energy: -1.141 local terms energy: -122.532862 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -40.821 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -488.451266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879277 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.269 local terms energy: -118.583988 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -586.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860048 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.002 local terms energy: -160.746179 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961692 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.164 local terms energy: -168.757084 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -574.034921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279924 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.045 local terms energy: -150.247580 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -574.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188968 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.239 local terms energy: -157.466675 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -569.578624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129498 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.216 local terms energy: -161.660941 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -559.171600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505428 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.042 local terms energy: -145.972318 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -45.094 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -501.594110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468896 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -137.668 Base-Backbone interact. energy: 5.312 local terms energy: -130.605250 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -501.113137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.113137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180924 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -137.674 Base-Backbone interact. energy: 3.760 local terms energy: -130.565565 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -502.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.957996 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -125.288 Base-Backbone interact. energy: 0.977 local terms energy: -135.390625 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.201 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -466.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.663002 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.797 local terms energy: -108.857932 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -595.207118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388635 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.000 local terms energy: -166.153493 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -585.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536739 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.048 local terms energy: -163.962369 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -581.674916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220299 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.345 local terms energy: -166.334039 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -51.389 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -576.876995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558338 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -156.836432 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.601 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -566.221090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737735 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.239 local terms energy: -148.836140 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -565.186938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270043 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.023 local terms energy: -151.588252 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -46.287 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -518.968051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898218 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -139.302 Base-Backbone interact. energy: 5.371 local terms energy: -142.690603 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -37.185 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: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -499.182267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.182267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.480024 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.511 local terms energy: -126.385536 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.377 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -484.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.502494 (E_RNA) where: Base-Base interactions energy: -365.559 where: short stacking energy: -138.313 Base-Backbone interact. energy: 2.971 local terms energy: -122.914759 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -483.032473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.555728 (E_RNA) where: Base-Base interactions energy: -346.938 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.184 local terms energy: -138.433998 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -38.700 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -593.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321173 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.005 local terms energy: -166.996326 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -590.876712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129784 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.002 local terms energy: -157.097067 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -587.929400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364679 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.002 local terms energy: -163.040486 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.261478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848271 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.929770 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -568.191322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515942 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.045 local terms energy: -148.547218 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -557.365781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697427 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.006 local terms energy: -149.052759 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.882 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -504.375206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668430 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -133.906 Base-Backbone interact. energy: 6.726 local terms energy: -134.740979 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -38.684 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -492.793819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433206 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -133.505 Base-Backbone interact. energy: 3.624 local terms energy: -123.433401 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.903 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -481.139603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.374649 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.518 local terms energy: -123.741831 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -484.098858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.098858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.566689 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.732 local terms energy: -138.980961 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 5.468 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -590.424670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743975 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.001 local terms energy: -171.530882 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -592.062999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387627 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.004 local terms energy: -164.343721 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -582.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165662 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -155.779598 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.089 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: 137 Temperature: 1.050000 Total energy: -575.775645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455295 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.289 local terms energy: -157.691166 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -575.032065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097285 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.008 local terms energy: -162.163240 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -557.214601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564880 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.005 local terms energy: -150.965687 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -512.531504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.531504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043890 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -136.610 Base-Backbone interact. energy: 0.964 local terms energy: -124.225981 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -522.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260126 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -139.962 Base-Backbone interact. energy: 1.527 local terms energy: -134.577907 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -495.682343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.682343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326133 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -139.536 Base-Backbone interact. energy: -1.900 local terms energy: -117.038680 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -39.621 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -473.950809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772530 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -127.633 Base-Backbone interact. energy: 1.233 local terms energy: -118.252592 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.641430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737579 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -172.843146 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -52.521 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -578.601079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215058 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.203 local terms energy: -150.609490 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.482 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: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -579.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108952 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.003 local terms energy: -159.054613 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.799 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.723506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847675 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.004 local terms energy: -151.140996 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -562.049529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213497 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.223 local terms energy: -144.485048 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -563.945043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.945043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196441 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.000 local terms energy: -152.178004 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.166 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -512.431137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.431137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325552 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -139.827 Base-Backbone interact. energy: 1.195 local terms energy: -131.892631 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -502.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662406 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -142.409 Base-Backbone interact. energy: 1.825 local terms energy: -124.940422 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -488.356859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.356859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272271 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.382 local terms energy: -133.439355 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.458 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: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -477.032078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.032078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389914 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.694 local terms energy: -108.902330 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887799 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.003 local terms energy: -169.506638 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.263 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -581.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150175 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.239 local terms energy: -158.320893 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.902 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -579.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133365 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -152.654043 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -49.161 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -570.028908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214561 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.239 local terms energy: -154.462082 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -574.585622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398807 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.239 local terms energy: -158.148822 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -558.389018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850501 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.002 local terms energy: -158.333479 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.478471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.478471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959618 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.149 local terms energy: -136.341209 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -487.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575095 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.368 local terms energy: -129.856196 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -492.797191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.797191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469847 (E_RNA) where: Base-Base interactions energy: -357.212 where: short stacking energy: -127.743 Base-Backbone interact. energy: 0.350 local terms energy: -136.608026 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -479.078163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787604 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -131.305 Base-Backbone interact. energy: 1.159 local terms energy: -133.519622 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 2.709 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -596.399186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505865 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.004 local terms energy: -169.852613 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -578.231800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737760 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.001 local terms energy: -152.554769 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -582.159463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374099 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.041 local terms energy: -156.663890 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -577.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201091 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.282 local terms energy: -164.880703 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -574.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293731 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.043 local terms energy: -153.341041 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -575.658908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104875 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.004 local terms energy: -156.175291 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.998 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.558437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.558437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815683 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -132.167 Base-Backbone interact. energy: 1.661 local terms energy: -132.713433 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -38.208 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -503.294781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.820135 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -133.324 Base-Backbone interact. energy: 0.907 local terms energy: -136.217378 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -42.096 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -454.485049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.798501 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -121.099 Base-Backbone interact. energy: 0.400 local terms energy: -119.209076 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -481.302126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593266 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.051 local terms energy: -119.411002 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -40.763 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -593.621780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853761 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.123 local terms energy: -162.870672 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.888 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -585.379251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785010 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.003 local terms energy: -166.352090 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -577.486352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702986 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.004 local terms energy: -154.680197 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.260 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -567.142471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486297 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.036 local terms energy: -151.972226 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -570.048500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352206 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.290 local terms energy: -153.382475 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.322 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -558.142956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567070 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.001 local terms energy: -151.209686 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.990 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -507.947659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583266 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -131.964 Base-Backbone interact. energy: 3.851 local terms energy: -136.412402 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.636 (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: 141 Temperature: 1.250000 Total energy: -502.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.062170 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -133.782 Base-Backbone interact. energy: -1.255 local terms energy: -135.114418 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.903 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -497.191567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151841 (E_RNA) where: Base-Base interactions energy: -361.698 where: short stacking energy: -128.146 Base-Backbone interact. energy: 1.352 local terms energy: -138.806020 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -484.636170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.636170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.111820 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.489 local terms energy: -127.259821 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -594.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301153 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.000 local terms energy: -163.115887 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.066 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -585.185230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304969 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.578 local terms energy: -152.421106 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.247 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -577.996758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195415 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.000 local terms energy: -155.641318 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -46.980 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -576.243387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794074 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.001 local terms energy: -165.536908 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.866 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -561.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381906 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.604 local terms energy: -154.347605 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -563.167172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241215 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.022 local terms energy: -131.178747 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.660158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165161 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -142.651 Base-Backbone interact. energy: 3.077 local terms energy: -134.565580 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -498.599147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225457 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -138.137 Base-Backbone interact. energy: -1.927 local terms energy: -126.769222 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -487.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922789 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -131.974 Base-Backbone interact. energy: -1.084 local terms energy: -132.764663 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -481.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557763 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -134.254 Base-Backbone interact. energy: 1.074 local terms energy: -127.933724 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -593.617159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.796015 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.122 local terms energy: -164.524581 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -593.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646016 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.021 local terms energy: -167.300685 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.603 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -569.404044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546174 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.048 local terms energy: -146.953431 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -576.815211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914462 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.060 local terms energy: -161.491721 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.454083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851072 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.006 local terms energy: -151.273731 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -560.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879243 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.003 local terms energy: -148.949883 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -511.339283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.904420 (E_RNA) where: Base-Base interactions energy: -371.132 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.158 local terms energy: -140.613979 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -494.485875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317377 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.660 local terms energy: -117.211827 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -491.943987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.943987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894042 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -130.832 Base-Backbone interact. energy: -2.079 local terms energy: -127.860759 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -479.347192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.347192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879038 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -127.839 Base-Backbone interact. energy: 1.021 local terms energy: -121.211066 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -34.839 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -595.207878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422050 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.282 local terms energy: -165.417541 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.850 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -578.825480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214342 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.000 local terms energy: -153.753513 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -579.682854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071072 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.003 local terms energy: -166.894059 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -560.228592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621633 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.700 local terms energy: -150.099660 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -568.607975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369251 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.239 local terms energy: -147.680188 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.641 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -569.793973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992664 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.002 local terms energy: -150.426036 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -513.061621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965630 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.875 local terms energy: -140.692092 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -503.864362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.296565 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -141.525 Base-Backbone interact. energy: 0.184 local terms energy: -123.341887 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -33.759 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -494.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.353629 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -129.537 Base-Backbone interact. energy: 0.329 local terms energy: -131.330633 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -455.617276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677003 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -124.409 Base-Backbone interact. energy: 4.931 local terms energy: -129.138406 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -32.888 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -592.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266050 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.007 local terms energy: -165.067978 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -583.706079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997534 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -147.886091 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -51.389 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -579.214160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390230 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.791355 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -48.169 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -570.101569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336164 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.007 local terms energy: -155.468382 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.764 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: 145 Temperature: 1.100000 Total energy: -580.296379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525405 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.205124 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.859 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -568.680387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082024 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.004 local terms energy: -148.192767 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -518.877459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579202 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -129.228 Base-Backbone interact. energy: 1.412 local terms energy: -146.824655 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -40.276 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -508.327222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041236 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.433 local terms energy: -127.058470 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -504.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653824 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -140.479 Base-Backbone interact. energy: 1.310 local terms energy: -128.897821 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -463.552683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.552683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694510 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -122.453 Base-Backbone interact. energy: 4.871 local terms energy: -136.321139 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -590.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655648 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.416 local terms energy: -156.679700 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.466 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -584.093842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482391 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.280 local terms energy: -156.937907 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -575.445766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782234 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.035 local terms energy: -155.234584 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.158 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729509 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.001 local terms energy: -167.919957 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.200 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -569.708381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900093 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.006 local terms energy: -155.873409 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -51.334 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: 146 Temperature: 1.150000 Total energy: -570.476723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043435 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.320 local terms energy: -152.508542 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -520.362226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135717 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.365 local terms energy: -143.276671 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -496.433474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097075 (E_RNA) where: Base-Base interactions energy: -362.049 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.063 local terms energy: -137.984799 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -505.561294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592606 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.465 local terms energy: -132.620563 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -473.436391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529392 (E_RNA) where: Base-Base interactions energy: -349.790 where: short stacking energy: -134.258 Base-Backbone interact. energy: 0.348 local terms energy: -129.395759 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.082896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557769 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.001 local terms energy: -162.036643 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.053909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275225 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.003 local terms energy: -169.815758 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -568.450369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814955 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -160.099 Base-Backbone interact. energy: 0.011 local terms energy: -146.632884 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -575.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.904310 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.002 local terms energy: -164.647985 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.809 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: 147 Temperature: 1.100000 Total energy: -574.516406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963007 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.890998 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.638 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -564.157383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876935 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.022 local terms energy: -156.505350 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.232 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -506.989030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315384 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -139.808 Base-Backbone interact. energy: 3.871 local terms energy: -142.123616 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.934 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -488.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594101 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -132.655 Base-Backbone interact. energy: 0.944 local terms energy: -123.011961 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -36.991 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -467.489178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.489178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191882 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.485 local terms energy: -109.920318 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -486.712646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781615 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -132.704 Base-Backbone interact. energy: -1.058 local terms energy: -124.784453 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -594.652702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005692 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.002 local terms energy: -165.511189 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -52.010 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.313004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.313004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433840 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.122 local terms energy: -165.434030 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -582.135000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590430 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.269528 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -556.580379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994314 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.002 local terms energy: -148.880412 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961777 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.000 local terms energy: -167.673739 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -564.845674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115718 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.001 local terms energy: -146.934404 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.846 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -505.777972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596174 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -141.889 Base-Backbone interact. energy: 4.635 local terms energy: -130.781753 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 2.818 (S_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: 148 Temperature: 1.250000 Total energy: -496.781605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559618 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -129.008 Base-Backbone interact. energy: 0.523 local terms energy: -130.004146 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -39.470 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -490.558465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276323 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -139.136 Base-Backbone interact. energy: 1.904 local terms energy: -114.087210 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -39.437 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -461.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.156167 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.568 local terms energy: -117.410752 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -597.728671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797507 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -165.104499 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -52.107 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -585.927205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048269 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.212 local terms energy: -159.121902 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.116067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292302 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.004 local terms energy: -166.916487 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.778 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: 149 Temperature: 1.050000 Total energy: -575.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278049 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.041 local terms energy: -160.331515 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -557.737620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364685 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.050 local terms energy: -150.560808 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -565.084955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704686 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.001 local terms energy: -154.684003 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -506.422719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067538 (E_RNA) where: Base-Base interactions energy: -380.026 where: short stacking energy: -134.566 Base-Backbone interact. energy: 3.245 local terms energy: -130.286169 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -35.915 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -497.992523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770478 (E_RNA) where: Base-Base interactions energy: -356.284 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.521 local terms energy: -141.964925 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -35.969 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -475.463349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.463349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602474 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.594 local terms energy: -140.525857 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -464.015247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.015247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709651 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -126.638 Base-Backbone interact. energy: 2.698 local terms energy: -123.212848 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 1.694 (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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -592.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360716 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.077 local terms energy: -166.753097 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.061 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -588.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755314 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -162.941604 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.930 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.210436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498862 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.000 local terms energy: -164.982788 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -582.956132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133586 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.381072 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.686974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909157 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.003 local terms energy: -150.258734 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -552.394635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798725 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.249 local terms energy: -150.726801 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -492.730520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.441448 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.390 local terms energy: -125.928621 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -488.562676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.899874 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -132.253 Base-Backbone interact. energy: 0.733 local terms energy: -122.363581 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -482.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.653103 (E_RNA) where: Base-Base interactions energy: -357.283 where: short stacking energy: -129.624 Base-Backbone interact. energy: 0.718 local terms energy: -127.088476 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -471.589060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.589060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581891 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.298 local terms energy: -110.462489 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -33.755 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -594.030300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123849 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.190136 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.440110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566989 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.000 local terms energy: -171.959502 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -576.379392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867822 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.240 local terms energy: -145.145990 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -567.119385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569202 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.004 local terms energy: -152.395185 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -569.602042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929164 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.002 local terms energy: -160.815947 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -556.056514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346456 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -151.216 Base-Backbone interact. energy: 1.250 local terms energy: -150.693174 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -47.340 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -497.032446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867662 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -141.468 Base-Backbone interact. energy: 1.900 local terms energy: -131.481447 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -495.140902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.140902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966733 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -131.680 Base-Backbone interact. energy: 0.080 local terms energy: -131.303361 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -485.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879956 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -129.216 Base-Backbone interact. energy: 0.646 local terms energy: -129.031138 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -484.086777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.086777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606143 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.147 local terms energy: -139.318456 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -596.383840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502262 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -165.303 Base-Backbone interact. energy: 0.117 local terms energy: -165.043640 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.695053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770621 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.002 local terms energy: -162.800376 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.355005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818649 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.006 local terms energy: -156.056788 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -570.502881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760290 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -147.783104 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.744267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100473 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.156 local terms energy: -153.636939 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.542 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -556.217767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391063 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.003 local terms energy: -147.600715 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -496.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291002 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.948 local terms energy: -141.016640 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 6.335 (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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -499.630565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.524170 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.373 local terms energy: -132.843377 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -466.218704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.218704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129118 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.554 local terms energy: -127.638731 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -462.324996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.772560 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -126.775 Base-Backbone interact. energy: 1.752 local terms energy: -119.005028 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -36.794 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -590.184430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454250 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.078 local terms energy: -162.419154 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.240739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430020 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.412 local terms energy: -165.875655 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.294097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697633 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.013 local terms energy: -155.437343 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.570 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -579.972669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389761 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -156.411 Base-Backbone interact. energy: 0.060 local terms energy: -158.824675 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.925 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -566.205737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668962 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.002 local terms energy: -144.447758 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -567.663547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019237 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.007 local terms energy: -159.010553 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -513.826202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761549 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -144.259 Base-Backbone interact. energy: -1.543 local terms energy: -135.539258 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -477.896645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.896645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935717 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.199 local terms energy: -115.961275 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -491.341641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.846306 (E_RNA) where: Base-Base interactions energy: -368.817 where: short stacking energy: -135.307 Base-Backbone interact. energy: 1.338 local terms energy: -127.366941 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -39.998 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -446.771134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.771134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.522384 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.253 local terms energy: -114.827807 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -595.270681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568839 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.000 local terms energy: -168.556612 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -51.802 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -577.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089966 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.048 local terms energy: -163.001789 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -583.301187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658385 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.042 local terms energy: -156.324242 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -570.706286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146920 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.003 local terms energy: -154.216452 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.058 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.179383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429715 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.013 local terms energy: -164.740881 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -558.492023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741633 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.158 local terms energy: -147.645249 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.844 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: 154 Temperature: 1.200000 Total energy: -492.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.329297 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.531 local terms energy: -114.885820 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -501.436678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.436678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869823 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -138.268 Base-Backbone interact. energy: -1.549 local terms energy: -133.251119 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -466.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521041 (E_RNA) where: Base-Base interactions energy: -360.152 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.599 local terms energy: -108.770301 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -462.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871266 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.387 local terms energy: -119.583054 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.452 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -597.534565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817369 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.000 local terms energy: -172.783307 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.081 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -596.744286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052724 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.003 local terms energy: -170.814395 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -577.857206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271910 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.577 local terms energy: -158.466322 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925072 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.010 local terms energy: -161.816637 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -565.139374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608933 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.817170 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.344694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727776 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.696 local terms energy: -155.018008 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -490.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546031 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.365 local terms energy: -134.043427 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.481 (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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -517.675859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188802 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -142.482 Base-Backbone interact. energy: 1.602 local terms energy: -130.913910 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -477.575425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.575425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733528 (E_RNA) where: Base-Base interactions energy: -350.646 where: short stacking energy: -141.711 Base-Backbone interact. energy: 2.450 local terms energy: -135.537496 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 6.158 (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: 155 Temperature: 1.350000 Total energy: -457.516493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.215073 (E_RNA) where: Base-Base interactions energy: -344.800 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.067 local terms energy: -114.347513 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -606.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637174 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -173.966225 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -592.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025446 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -164.030907 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -578.227079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477771 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.005 local terms energy: -155.978342 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -583.552638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908138 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.158 local terms energy: -156.484207 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -570.100551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306100 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.051 local terms energy: -153.609579 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -49.566 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.560924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788999 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.127 local terms energy: -158.057573 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.389 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -530.635015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.635015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.492673 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.264 local terms energy: -138.474217 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.436 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -467.475215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580637 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -126.872 Base-Backbone interact. energy: 2.744 local terms energy: -120.170563 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -479.126952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.126952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477602 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -130.106 Base-Backbone interact. energy: 2.830 local terms energy: -125.008940 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -466.892061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.892061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.617340 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -126.861 Base-Backbone interact. energy: 2.181 local terms energy: -117.535619 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -598.947297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301651 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.000 local terms energy: -168.104782 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.442 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286134 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.257528 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -580.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724882 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -162.577 Base-Backbone interact. energy: 0.529 local terms energy: -155.484795 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.175 (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: 157 Temperature: 1.050000 Total energy: -575.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906253 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.000 local terms energy: -171.539304 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -576.783802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122518 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.042 local terms energy: -162.521700 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.359 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -564.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866829 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.422 local terms energy: -153.233632 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -518.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147337 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.367 local terms energy: -134.602853 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.829 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -489.554790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.554790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330363 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.777 local terms energy: -116.001402 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -478.192417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441982 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -128.193 Base-Backbone interact. energy: 0.066 local terms energy: -132.176459 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -423.428344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.428344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.811756 (E_RNA) where: Base-Base interactions energy: -305.831 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.558 local terms energy: -119.422678 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -594.070252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379412 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.169 local terms energy: -162.183580 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -592.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050035 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -163.032789 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -578.876188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159657 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.610 local terms energy: -156.947050 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -573.113301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537935 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.003 local terms energy: -158.260192 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.752 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -570.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985810 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.001 local terms energy: -151.199330 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.470 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: 158 Temperature: 1.150000 Total energy: -551.910107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315366 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.500 local terms energy: -147.256732 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -510.538017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.125813 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -142.296 Base-Backbone interact. energy: 1.792 local terms energy: -131.600678 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -487.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286623 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -141.966 Base-Backbone interact. energy: 0.140 local terms energy: -126.048727 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -485.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.919381 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -134.335 Base-Backbone interact. energy: 0.141 local terms energy: -126.649367 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -460.691876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.728259 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -131.166 Base-Backbone interact. energy: 3.981 local terms energy: -119.601591 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -586.980202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268452 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.021558 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -586.251061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312498 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.067 local terms energy: -161.585593 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.409 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: 159 Temperature: 1.000000 Total energy: -587.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637832 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.041 local terms energy: -155.658547 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.253986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419763 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.597 local terms energy: -152.216426 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -574.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168061 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.001 local terms energy: -159.438423 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -556.761991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395282 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.124 local terms energy: -147.684467 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.439 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -499.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798037 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.991 local terms energy: -129.645358 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -487.696172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.696172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109887 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.825 local terms energy: -115.187736 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -485.243742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.243742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741201 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -135.801 Base-Backbone interact. energy: 1.224 local terms energy: -141.641000 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.497 (S_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: -462.991564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.150112 (E_RNA) where: Base-Base interactions energy: -337.099 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.261 local terms energy: -126.790250 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -594.172720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332536 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.006 local terms energy: -162.269686 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.912 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -579.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304466 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.636196 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -582.194289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737733 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.001 local terms energy: -164.554494 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -577.268760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511628 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -153.245420 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -562.483665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159167 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.002 local terms energy: -151.743361 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -563.304369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066625 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.021 local terms energy: -156.154711 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -511.183646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.183646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652389 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.483 local terms energy: -122.065408 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -36.851 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -487.726240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357338 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -134.275 Base-Backbone interact. energy: -1.130 local terms energy: -121.963716 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -451.169024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.523629 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.137 local terms energy: -124.720576 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -468.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018980 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -127.293 Base-Backbone interact. energy: 0.419 local terms energy: -122.041612 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -600.063205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.063205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193264 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.004 local terms energy: -177.044103 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -591.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137283 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.000 local terms energy: -164.964452 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -592.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193178 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.004 local terms energy: -159.926755 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -578.355652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653653 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.002 local terms energy: -162.411918 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.923 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -576.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931623 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.123 local terms energy: -162.254466 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -46.864 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.747565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.747565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.570807 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -136.704 Base-Backbone interact. energy: 0.619 local terms energy: -129.187870 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -551.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635570 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.011 local terms energy: -147.560173 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -493.399903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.399903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425107 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -135.392 Base-Backbone interact. energy: 3.213 local terms energy: -126.979358 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -443.394519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.394519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.971240 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -111.033 Base-Backbone interact. energy: 0.526 local terms energy: -118.383348 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -465.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329840 (E_RNA) where: Base-Base interactions energy: -345.733 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.022 local terms energy: -124.574023 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -602.880355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059491 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.000 local terms energy: -169.417116 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -589.796255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036347 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.000 local terms energy: -164.205210 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879170 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.110774 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.726 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -578.769180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913698 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -155.756544 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.207779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516633 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.005 local terms energy: -155.431693 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.969 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -511.398856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756807 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.371 local terms energy: -133.546306 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -555.363268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122768 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.636 local terms energy: -155.144737 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -489.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.507508 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -133.954 Base-Backbone interact. energy: 1.717 local terms energy: -124.471150 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -38.255 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -484.916437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529878 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -133.184 Base-Backbone interact. energy: 0.328 local terms energy: -127.703662 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -37.682 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -431.781424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.781424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598923 (E_RNA) where: Base-Base interactions energy: -318.342 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.474 local terms energy: -118.782821 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 5.817 (S_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: 163 Temperature: 0.900000 Total energy: -598.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822356 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.000 local terms energy: -163.105099 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -593.244128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640227 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.002 local terms energy: -164.190651 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.855396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041157 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.000 local terms energy: -162.569117 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -572.370894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536223 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.578 local terms energy: -157.617285 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -575.099202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408343 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.009 local terms energy: -148.672061 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -51.099 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: 163 Temperature: 1.150000 Total energy: -569.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643243 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.001 local terms energy: -156.498247 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -513.473998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745546 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.244 local terms energy: -149.690804 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 3.272 (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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -493.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495803 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.129 local terms energy: -132.432671 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.038 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -498.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557441 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.131 local terms energy: -123.104445 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 2.471 (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: 163 Temperature: 1.350000 Total energy: -452.265396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.265396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724706 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -123.328 Base-Backbone interact. energy: 0.223 local terms energy: -110.240789 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.920682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094324 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.003 local terms energy: -164.169309 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.847 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: 164 Temperature: 0.950000 Total energy: -590.911234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344811 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.568548 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.032 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -577.881312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324166 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.025 local terms energy: -153.240224 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -574.545452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111939 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.050 local terms energy: -152.788159 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -574.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865552 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.041 local terms energy: -156.472611 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -568.512899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225154 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -152.753 Base-Backbone interact. energy: 0.417 local terms energy: -159.118107 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -496.875225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505469 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -133.552 Base-Backbone interact. energy: 1.596 local terms energy: -130.306891 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -499.863845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.691919 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.083 local terms energy: -132.850877 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -473.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.297362 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -129.218 Base-Backbone interact. energy: 2.390 local terms energy: -121.030332 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 4.070 (S_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: 164 Temperature: 1.350000 Total energy: -448.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.608244 (E_RNA) where: Base-Base interactions energy: -338.314 where: short stacking energy: -121.061 Base-Backbone interact. energy: 2.420 local terms energy: -115.714251 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.308718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340066 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.000 local terms energy: -176.834332 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.062951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284484 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.126 local terms energy: -168.971590 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.222 (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: 165 Temperature: 1.000000 Total energy: -581.233316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572203 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.001 local terms energy: -156.161124 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -46.229 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -568.571068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788122 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.001 local terms energy: -149.522685 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.626 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -560.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080149 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -154.782 Base-Backbone interact. energy: 0.070 local terms energy: -153.291322 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.944763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552641 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -148.385882 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -485.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939870 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.171 local terms energy: -125.259170 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -485.346689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.346689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975213 (E_RNA) where: Base-Base interactions energy: -358.596 where: short stacking energy: -132.103 Base-Backbone interact. energy: 1.591 local terms energy: -130.510746 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -501.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.844369 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -135.098 Base-Backbone interact. energy: 1.426 local terms energy: -129.809108 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -443.905995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.905995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.064189 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.090 local terms energy: -124.189101 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -598.521196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615095 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.615 local terms energy: -167.150947 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -585.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306863 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.003 local terms energy: -158.635906 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -586.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180732 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.574 local terms energy: -156.929750 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -576.520406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812973 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.436 local terms energy: -160.011771 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -572.810221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145599 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.002 local terms energy: -161.334910 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -565.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589759 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.002 local terms energy: -136.101339 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -50.592 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -504.359730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648682 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.368 local terms energy: -139.876866 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.461901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.461901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088120 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.505 local terms energy: -127.628224 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -506.881926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.610660 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.909 local terms energy: -138.302475 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -391.560621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.605961 (E_RNA) where: Base-Base interactions energy: -281.899 where: short stacking energy: -109.664 Base-Backbone interact. energy: 0.681 local terms energy: -117.487880 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.085323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393124 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.000 local terms energy: -161.809254 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -583.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634565 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.001 local terms energy: -165.069372 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -579.094575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246387 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.519366 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.125607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734790 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.238 local terms energy: -158.604037 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -573.971423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291706 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -150.645249 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -556.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872441 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.002 local terms energy: -140.903769 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.744 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -511.624350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.423309 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.320 local terms energy: -142.629299 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -512.939495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971246 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.321 local terms energy: -148.914693 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -39.643 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -484.555100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.555100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800097 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -136.779 Base-Backbone interact. energy: 1.143 local terms energy: -118.564383 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -472.552876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069368 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.081 local terms energy: -120.525513 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.927913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066239 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.005 local terms energy: -171.448355 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -586.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323002 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -162.522 Base-Backbone interact. energy: 1.086 local terms energy: -163.586016 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -51.153 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.030241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114068 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.000 local terms energy: -160.898587 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555900 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -155.331675 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -47.414 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.224606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668208 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.003 local terms energy: -152.024945 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -557.280332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974526 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.213 local terms energy: -148.001644 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -505.483562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.483562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282811 (E_RNA) where: Base-Base interactions energy: -379.352 where: short stacking energy: -140.041 Base-Backbone interact. energy: 0.957 local terms energy: -127.886990 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -487.878788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.878788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.365729 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -130.867 Base-Backbone interact. energy: -1.129 local terms energy: -129.549187 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.487 (S_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: -470.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.918469 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.401 local terms energy: -114.769426 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -458.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.721184 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.618 local terms energy: -142.512817 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.956599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033169 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.044 local terms energy: -166.919580 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -585.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118767 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -153.856357 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -579.303511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671833 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.239 local terms energy: -165.519732 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -572.667707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867808 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.005 local terms energy: -147.694207 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -51.791 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -573.122309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427056 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.851591 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.459 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -566.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168286 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.005 local terms energy: -155.509585 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -512.819727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988906 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -140.592 Base-Backbone interact. energy: 0.636 local terms energy: -130.797260 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -491.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.684760 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -138.962 Base-Backbone interact. energy: 4.409 local terms energy: -135.317061 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.362 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: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -471.782903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.782903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938645 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.234 local terms energy: -116.123732 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.268345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.378009 (E_RNA) where: Base-Base interactions energy: -350.406 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.266 local terms energy: -132.706452 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 4.110 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -604.152405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342810 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -173.219424 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -51.853 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: 170 Temperature: 0.950000 Total energy: -587.278101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554844 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.215 local terms energy: -160.442929 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -51.845 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572880 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.198 local terms energy: -164.731408 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -580.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335596 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.045 local terms energy: -162.700680 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.475 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -566.948136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.948136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392063 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.008 local terms energy: -157.331721 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.784 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -553.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984107 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.005 local terms energy: -149.509892 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -528.922937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.922937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532050 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.200 local terms energy: -137.823172 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -495.325967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051065 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.566 local terms energy: -130.548778 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -471.244934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.244934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.119494 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -119.751 Base-Backbone interact. energy: 0.278 local terms energy: -139.919020 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -471.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024284 (E_RNA) where: Base-Base interactions energy: -349.442 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.036 local terms energy: -125.546201 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 3.311 (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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -599.594781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928486 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -165.887288 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -597.654748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711169 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -167.879 Base-Backbone interact. energy: 0.041 local terms energy: -164.978860 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -51.155 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400251 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.029 local terms energy: -155.119443 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -48.602 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: 171 Temperature: 1.050000 Total energy: -573.241261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321800 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.014 local terms energy: -148.157738 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -566.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984231 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -144.808240 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -560.675378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020302 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.000 local terms energy: -155.745767 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -508.359605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953435 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -134.634 Base-Backbone interact. energy: 4.019 local terms energy: -127.148522 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -494.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.662048 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.334 local terms energy: -124.779933 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -34.207 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -479.441591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377347 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -127.011 Base-Backbone interact. energy: 1.118 local terms energy: -132.789894 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -472.861797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710645 (E_RNA) where: Base-Base interactions energy: -352.048 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.657 local terms energy: -121.005189 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.167 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -604.762081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122550 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.041 local terms energy: -175.241364 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.058872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752588 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -169.482753 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.981 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -577.090596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314134 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.087 local terms energy: -150.180499 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.873 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -572.968331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731104 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -161.567 Base-Backbone interact. energy: 0.079 local terms energy: -159.707115 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.160 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -567.149210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351331 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.001 local terms energy: -151.505868 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -565.491814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957175 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.772925 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -489.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788743 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.880 local terms energy: -119.318417 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -501.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167958 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -133.440 Base-Backbone interact. energy: 0.437 local terms energy: -137.731294 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -482.208928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.208928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.938348 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.292 local terms energy: -123.708152 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -466.744882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.856035 (E_RNA) where: Base-Base interactions energy: -351.094 where: short stacking energy: -129.623 Base-Backbone interact. energy: 1.235 local terms energy: -120.996735 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 4.111 (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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.650399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006157 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.005 local terms energy: -166.863310 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.763 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.264103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672948 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.361 local terms energy: -172.164492 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -577.486720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763986 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.156 local terms energy: -160.451088 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.629 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -575.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021609 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.016 local terms energy: -161.532294 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -562.195990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274304 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.001 local terms energy: -145.725571 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -47.465 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -554.781507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055812 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.410 local terms energy: -148.216286 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -501.087427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.649675 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -133.135 Base-Backbone interact. energy: 0.436 local terms energy: -138.295441 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -494.741761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.741761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.952520 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.666 local terms energy: -120.185084 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -487.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072985 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -139.318 Base-Backbone interact. energy: -1.028 local terms energy: -126.091023 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -451.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.523177 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -133.917 Base-Backbone interact. energy: 0.002 local terms energy: -101.062664 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 3.561 (S_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: -597.296570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.296570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556925 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.002 local terms energy: -160.307040 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -586.565228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707533 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.000 local terms energy: -162.633732 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -577.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205017 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.015 local terms energy: -159.648929 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -576.159493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377436 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.043 local terms energy: -158.041787 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.041558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285800 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.010 local terms energy: -157.495770 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.045 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -553.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370621 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -148.041842 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -493.222380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470715 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -139.089 Base-Backbone interact. energy: 1.945 local terms energy: -125.105197 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -487.796781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.796781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.015690 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.427 local terms energy: -139.475335 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -476.014664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.473209 (E_RNA) where: Base-Base interactions energy: -355.524 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.421 local terms energy: -123.528092 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -445.273662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960923 (E_RNA) where: Base-Base interactions energy: -326.856 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.086 local terms energy: -123.019352 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.171902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319345 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.719366 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -576.613123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844576 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.033 local terms energy: -150.766787 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -583.408866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548391 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.409 local terms energy: -159.673112 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -577.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325043 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.004 local terms energy: -155.365307 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.819 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.584523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.584523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989029 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.241 local terms energy: -148.783458 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -505.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.828123 (E_RNA) where: Base-Base interactions energy: -367.832 where: short stacking energy: -132.747 Base-Backbone interact. energy: 1.241 local terms energy: -142.237017 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -543.437590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969345 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.005 local terms energy: -143.189493 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -47.301 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -493.598408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.533727 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -126.326 Base-Backbone interact. energy: 1.015 local terms energy: -142.658845 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -484.879038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.879038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964721 (E_RNA) where: Base-Base interactions energy: -363.246 where: short stacking energy: -132.787 Base-Backbone interact. energy: 2.562 local terms energy: -125.280835 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.545 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -438.718356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.340855 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -119.890 Base-Backbone interact. energy: 0.724 local terms energy: -123.675054 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -31.750 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -578.835236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122313 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.088 local terms energy: -161.961834 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.349 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -595.805247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020917 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.290 local terms energy: -169.523925 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -578.623342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024659 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.174 local terms energy: -159.556524 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -575.588649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.588649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022129 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.943 local terms energy: -153.761191 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -572.998934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226930 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.279 local terms energy: -154.174810 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -524.590271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996425 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.962 local terms energy: -117.204447 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.550 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -549.819537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.819537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635069 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.123 local terms energy: -142.825425 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -47.642 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -501.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211298 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -134.706 Base-Backbone interact. energy: 0.143 local terms energy: -129.475365 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -482.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583761 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.393 local terms energy: -134.912857 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.771 (S_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: 176 Temperature: 1.350000 Total energy: -474.818150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974106 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -125.801 Base-Backbone interact. energy: 3.538 local terms energy: -134.747684 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -592.826773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975202 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.008 local terms energy: -162.982822 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -590.990994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244264 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.019 local terms energy: -158.899488 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -580.942039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123675 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.154 local terms energy: -158.321026 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -584.668215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977767 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -164.604537 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -562.542054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331844 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.002 local terms energy: -157.299010 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -561.784819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346947 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -147.437453 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -45.891 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: 177 Temperature: 1.200000 Total energy: -513.806948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174122 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.464 local terms energy: -132.342716 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -38.067 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -504.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.832243 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.132 local terms energy: -130.273358 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.742007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.742007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504439 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.375 local terms energy: -129.338542 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -474.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.344515 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.081 local terms energy: -117.425384 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -36.751 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -595.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083760 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.293 local terms energy: -162.666326 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -582.198345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476041 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.649 local terms energy: -158.932117 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -582.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582118 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -158.611759 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -571.035384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230894 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.313 local terms energy: -153.673840 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -560.377782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700748 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.048 local terms energy: -149.500589 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -555.428474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594200 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.008 local terms energy: -145.142677 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -513.555131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572326 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -138.256 Base-Backbone interact. energy: 0.633 local terms energy: -129.230996 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -513.085712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369728 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -141.067 Base-Backbone interact. energy: 5.447 local terms energy: -137.701380 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -479.503974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883745 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -124.698 Base-Backbone interact. energy: 0.129 local terms energy: -128.650802 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -475.564542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422069 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -128.638 Base-Backbone interact. energy: 3.321 local terms energy: -139.469926 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -41.828 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -595.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190980 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.000 local terms energy: -168.746464 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -584.886139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133431 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.059 local terms energy: -156.894782 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -588.434736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858533 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.046 local terms energy: -158.899315 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.117939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490777 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.004 local terms energy: -158.294379 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -567.295831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336251 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.002 local terms energy: -147.560518 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.910 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -560.764171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378567 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.001 local terms energy: -150.573759 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.659 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -507.925238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928928 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -128.548 Base-Backbone interact. energy: 0.314 local terms energy: -135.693571 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -507.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860869 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.016 local terms energy: -137.939887 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -479.640720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066047 (E_RNA) where: Base-Base interactions energy: -361.400 where: short stacking energy: -129.145 Base-Backbone interact. energy: 0.529 local terms energy: -119.195617 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -32.301 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -476.259865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.992997 (E_RNA) where: Base-Base interactions energy: -342.472 where: short stacking energy: -127.504 Base-Backbone interact. energy: 0.038 local terms energy: -135.558388 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -600.006128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115362 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.017 local terms energy: -172.248076 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -578.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733333 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.042 local terms energy: -157.228259 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970605 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -166.434643 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -579.785672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931933 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.001 local terms energy: -151.963887 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.810 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -571.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640865 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.124 local terms energy: -154.307709 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -559.464265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797063 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.631 local terms energy: -147.825411 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.691 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -503.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089495 (E_RNA) where: Base-Base interactions energy: -377.723 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.518 local terms energy: -126.848432 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -38.180 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -516.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823048 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -141.645 Base-Backbone interact. energy: 1.398 local terms energy: -131.752486 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -41.367 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.846550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352821 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -121.847 Base-Backbone interact. energy: 0.509 local terms energy: -135.355960 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -465.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328444 (E_RNA) where: Base-Base interactions energy: -334.106 where: short stacking energy: -122.556 Base-Backbone interact. energy: 0.039 local terms energy: -133.261126 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.143129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248390 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -168.850 Base-Backbone interact. energy: 1.325 local terms energy: -165.585240 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -585.655076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917052 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.299 local terms energy: -159.927076 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.204 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781688 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.545945 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -572.033087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441739 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.204492 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -575.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137294 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.030 local terms energy: -158.898783 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.640 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -522.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.768044 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -147.474 Base-Backbone interact. energy: -1.246 local terms energy: -131.087391 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -550.292068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.292068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.568645 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.001 local terms energy: -147.037691 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -500.892836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.892836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422862 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -141.083 Base-Backbone interact. energy: 1.181 local terms energy: -125.328571 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -494.817284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.829385 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.176 local terms energy: -117.413862 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -478.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351705 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -132.216 Base-Backbone interact. energy: 0.208 local terms energy: -124.312346 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -37.310 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -590.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573336 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.004 local terms energy: -157.073181 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.717770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063852 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.047 local terms energy: -167.963951 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -51.442 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -583.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133068 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.240 local terms energy: -163.980849 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.305 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.092420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215559 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.000 local terms energy: -159.451719 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -573.588343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915875 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.769 local terms energy: -158.335060 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -530.070746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677633 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -141.036 Base-Backbone interact. energy: -1.098 local terms energy: -152.357900 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.133461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170548 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.008 local terms energy: -139.819668 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -507.828712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.828712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434073 (E_RNA) where: Base-Base interactions energy: -371.847 where: short stacking energy: -136.968 Base-Backbone interact. energy: 0.294 local terms energy: -137.919120 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -495.581357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195512 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -132.168 Base-Backbone interact. energy: 3.771 local terms energy: -127.693165 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.456 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -491.535470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.535470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670421 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.549 local terms energy: -118.977058 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.290304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397264 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.281 local terms energy: -170.837767 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -587.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918927 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.131451 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.007 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.487395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840064 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.680354 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.250 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -575.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941798 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.314 local terms energy: -158.658247 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -568.773768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946862 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.280 local terms energy: -150.991612 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -567.520338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860249 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.003 local terms energy: -153.080972 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -498.695854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620992 (E_RNA) where: Base-Base interactions energy: -352.804 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.204 local terms energy: -146.612887 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.595 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -506.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487396 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -131.738 Base-Backbone interact. energy: 0.113 local terms energy: -135.465236 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -506.552488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992321 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -141.427 Base-Backbone interact. energy: 1.492 local terms energy: -135.886844 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -470.955913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420710 (E_RNA) where: Base-Base interactions energy: -346.976 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.202 local terms energy: -125.242782 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -598.818140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043172 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.004 local terms energy: -168.293402 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.891 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -584.517304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648731 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.000 local terms energy: -160.723119 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.324 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -579.774827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007576 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.006 local terms energy: -153.730204 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -569.723134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988740 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.003 local terms energy: -148.865089 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -566.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297855 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -150.324632 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -560.091460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323078 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.204 local terms energy: -152.370346 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.594 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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -488.409519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.409519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479107 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -130.629 Base-Backbone interact. energy: 0.684 local terms energy: -130.469589 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -488.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210706 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.032 local terms energy: -133.481314 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -486.632785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943095 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -133.968 Base-Backbone interact. energy: 3.588 local terms energy: -123.375072 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -494.636545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.636545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169051 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -130.139 Base-Backbone interact. energy: 1.781 local terms energy: -135.570811 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.320 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -594.893728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086406 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.294 local terms energy: -164.854915 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -579.854907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073828 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -153.761028 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -579.833892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014439 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.000 local terms energy: -154.996520 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -569.118060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821789 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.004 local terms energy: -147.903916 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510584 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.003 local terms energy: -149.598869 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -557.472120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888728 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.001 local terms energy: -138.729040 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.895 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -494.710943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.241730 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -127.102 Base-Backbone interact. energy: -1.229 local terms energy: -122.824446 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.217 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -488.959674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.959674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788754 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -134.235 Base-Backbone interact. energy: 0.192 local terms energy: -133.203633 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -490.239006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001705 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -137.998 Base-Backbone interact. energy: 0.562 local terms energy: -131.914851 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -462.837913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.837913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.837106 (E_RNA) where: Base-Base interactions energy: -336.489 where: short stacking energy: -125.287 Base-Backbone interact. energy: -1.006 local terms energy: -127.554071 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -593.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015913 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.005 local terms energy: -167.084324 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -587.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994924 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.000 local terms energy: -162.593064 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.849 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -577.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071019 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.719389 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -51.462 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -581.934213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455854 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -167.532053 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -52.140 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -567.168110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541025 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.008 local terms energy: -153.236484 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -566.526277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219461 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.008 local terms energy: -152.201504 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -520.840943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.161823 (E_RNA) where: Base-Base interactions energy: -380.582 where: short stacking energy: -137.765 Base-Backbone interact. energy: 0.622 local terms energy: -142.202386 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -477.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617998 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.563 local terms energy: -135.349810 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 3.817 (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: 186 Temperature: 1.300000 Total energy: -464.303477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.864474 (E_RNA) where: Base-Base interactions energy: -336.708 where: short stacking energy: -125.092 Base-Backbone interact. energy: -1.532 local terms energy: -128.983508 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -491.507000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.507000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623394 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.549 local terms energy: -123.701655 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.362865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693289 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.000 local terms energy: -171.658882 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -586.121456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309389 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.001 local terms energy: -159.539241 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.423 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -587.165589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679059 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.002 local terms energy: -165.659736 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -573.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311135 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.454 local terms energy: -151.475871 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.851761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274401 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.362316 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.652 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -554.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.849859 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.003 local terms energy: -151.034837 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -521.161747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273749 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -142.540 Base-Backbone interact. energy: 1.575 local terms energy: -138.109926 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -494.778285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.755539 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -140.990 Base-Backbone interact. energy: -1.678 local terms energy: -126.987325 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -465.456751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.456751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248260 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.030 local terms energy: -126.470231 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -491.195351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.287876 (E_RNA) where: Base-Base interactions energy: -367.725 where: short stacking energy: -136.255 Base-Backbone interact. energy: 0.484 local terms energy: -125.047658 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -36.716 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.559703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865647 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.975624 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.974 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: 188 Temperature: 0.950000 Total energy: -594.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426166 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.129 local terms energy: -157.396834 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.136440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736685 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.123 local terms energy: -158.302009 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -578.874688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291814 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.412 local terms energy: -156.675712 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.017759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289766 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.000 local terms energy: -156.405538 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -568.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149664 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.002 local terms energy: -150.000052 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -504.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513578 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -130.854 Base-Backbone interact. energy: 2.327 local terms energy: -140.608274 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -494.879056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916634 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.980 local terms energy: -131.328441 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -492.198716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.198716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.115121 (E_RNA) where: Base-Base interactions energy: -359.433 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.690 local terms energy: -132.992283 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -35.212 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -447.174037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.174037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465649 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.132 local terms energy: -106.229805 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.139347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233953 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.000 local terms energy: -162.298867 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -585.081344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.171518 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.003 local terms energy: -163.705439 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.770422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045112 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.000 local terms energy: -163.179459 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -577.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291124 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.569 local terms energy: -157.867997 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -564.720584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895769 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.267849 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -566.335199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892462 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.000 local terms energy: -161.729750 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -514.040260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537673 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -140.045 Base-Backbone interact. energy: -1.809 local terms energy: -129.760788 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.187 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: 189 Temperature: 1.250000 Total energy: -494.833460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.833460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375535 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -128.615 Base-Backbone interact. energy: -1.004 local terms energy: -133.291464 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -495.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480398 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -133.496 Base-Backbone interact. energy: 0.407 local terms energy: -122.278683 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -465.342796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.342796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302262 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.862 local terms energy: -119.149093 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 3.959 (S_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: 190 Temperature: 0.900000 Total energy: -600.996450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069749 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -172.681274 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -52.623 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -587.977886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318258 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.158 local terms energy: -160.274157 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.688 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -585.490676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.490676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757062 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.000 local terms energy: -168.036254 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -576.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534348 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.000 local terms energy: -157.234409 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.212330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731142 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.127 local terms energy: -152.370237 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.148966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453240 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.008 local terms energy: -146.301757 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -51.664 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506597 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.633 local terms energy: -116.917885 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -493.236854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.236854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721658 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -133.854 Base-Backbone interact. energy: 1.217 local terms energy: -125.414873 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -461.511184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.442428 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -121.557 Base-Backbone interact. energy: 4.127 local terms energy: -124.693845 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -498.683122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331194 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -130.212 Base-Backbone interact. energy: 2.956 local terms energy: -130.709749 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -38.340 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -591.810345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193251 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.042 local terms energy: -155.505000 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.538 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -585.943887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092762 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.002 local terms energy: -160.100183 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.499 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -578.338474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717039 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.041 local terms energy: -153.948007 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -572.102653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614121 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.044 local terms energy: -157.015975 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -571.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987276 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.002 local terms energy: -159.607141 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.586069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711476 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.244 local terms energy: -151.441423 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.119 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -507.804102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.804102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178987 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -143.510 Base-Backbone interact. energy: -1.365 local terms energy: -124.847088 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -495.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.329311 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.946 local terms energy: -131.385635 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -482.578736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171055 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -125.844 Base-Backbone interact. energy: 1.464 local terms energy: -118.271935 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -35.481 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -518.680016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.956367 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -141.836 Base-Backbone interact. energy: 2.896 local terms energy: -139.957768 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.698 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -596.684866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788078 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -170.873786 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -584.381997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763241 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -159.343718 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -578.534396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656858 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.283850 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.135677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506489 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.001 local terms energy: -160.764165 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -577.486672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.711908 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.310486 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -559.800368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990080 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.000 local terms energy: -141.709422 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -495.497209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.497209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.972797 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.331 local terms energy: -116.354558 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -498.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327780 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -133.608 Base-Backbone interact. energy: -1.905 local terms energy: -126.145917 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -496.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528773 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -138.431 Base-Backbone interact. energy: 4.023 local terms energy: -124.261417 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -476.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629968 (E_RNA) where: Base-Base interactions energy: -351.784 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.232 local terms energy: -125.613254 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -599.830808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991212 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.002 local terms energy: -172.063818 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.380 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -583.760722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874245 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.001 local terms energy: -168.682225 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -584.064586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087078 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.036 local terms energy: -160.395174 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.588 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.506305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066803 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.002 local terms energy: -157.751854 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -51.680 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -579.040888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397397 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.280 local terms energy: -158.365849 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -563.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672558 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.005 local terms energy: -142.705863 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.340 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -504.374577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098907 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.589 local terms energy: -128.923697 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -506.590702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502380 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -131.863 Base-Backbone interact. energy: 0.731 local terms energy: -132.756740 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -500.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807261 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -127.031 Base-Backbone interact. energy: -1.204 local terms energy: -134.062244 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131603 (E_RNA) where: Base-Base interactions energy: -330.335 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.075 local terms energy: -139.721844 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -601.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757702 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.002 local terms energy: -166.356644 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.315474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545750 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.002 local terms energy: -168.203268 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.005 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -590.293797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.489898 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.116332 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -577.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054205 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.991241 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -560.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999894 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.005 local terms energy: -143.659379 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -566.334621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621686 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.642 local terms energy: -155.433950 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.403 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -514.841274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799887 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -142.590 Base-Backbone interact. energy: -1.525 local terms energy: -125.818012 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -483.262767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.456962 (E_RNA) where: Base-Base interactions energy: -362.523 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.946 local terms energy: -125.880551 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 4.194 (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: 194 Temperature: 1.300000 Total energy: -477.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.205343 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -129.613 Base-Backbone interact. energy: 0.114 local terms energy: -117.518536 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -506.328554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014784 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.437 local terms energy: -136.033946 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -593.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056549 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.001 local terms energy: -171.045627 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.971 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -588.255537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576057 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.000 local terms energy: -163.388033 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -589.824578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022986 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.522652 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -573.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557092 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.248 local terms energy: -158.420084 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.451 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -571.119299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367196 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.001 local terms energy: -164.693771 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -558.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707724 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.017 local terms energy: -154.553518 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -516.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144041 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.160 local terms energy: -142.570821 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.933 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -488.306560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512599 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.402 local terms energy: -135.939074 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -479.605863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788507 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -130.286 Base-Backbone interact. energy: -1.006 local terms energy: -129.988964 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -494.642732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419248 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.327 local terms energy: -127.684839 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.350 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -594.497947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787138 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.122 local terms energy: -166.310325 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.844 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -589.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438144 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -153.195341 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.392480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786135 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.574 local terms energy: -158.813538 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.602 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -574.447299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660686 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.000 local terms energy: -157.980913 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.517161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771156 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -159.994 Base-Backbone interact. energy: 2.673 local terms energy: -149.435627 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -575.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923608 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.360711 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -520.851222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924923 (E_RNA) where: Base-Base interactions energy: -381.913 where: short stacking energy: -140.566 Base-Backbone interact. energy: 1.093 local terms energy: -141.104137 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.217 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -471.031883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.733904 (E_RNA) where: Base-Base interactions energy: -353.092 where: short stacking energy: -125.971 Base-Backbone interact. energy: -1.796 local terms energy: -119.845859 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -496.146543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729050 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.460 local terms energy: -130.506298 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -504.531132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720255 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -135.295 Base-Backbone interact. energy: 2.031 local terms energy: -142.086531 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -595.146925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370056 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.000 local terms energy: -169.792010 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.600839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.600839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628104 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.445438 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -583.086797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.418268 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.000 local terms energy: -171.154616 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.885 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.663325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943737 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.273217 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.375 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -559.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017275 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.011 local terms energy: -138.555983 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -563.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537039 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.002 local terms energy: -150.754750 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -530.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397357 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -137.966 Base-Backbone interact. energy: -1.921 local terms energy: -140.095110 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -511.602125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.602125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.027315 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -129.168 Base-Backbone interact. energy: 0.924 local terms energy: -133.167281 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -501.328109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.328109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414472 (E_RNA) where: Base-Base interactions energy: -367.273 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.962 local terms energy: -134.178984 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -494.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701240 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -122.219 Base-Backbone interact. energy: -1.707 local terms energy: -131.467402 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.479567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576602 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.003 local terms energy: -160.888802 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.583912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808061 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.164 local terms energy: -159.917596 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -585.677666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216965 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.001 local terms energy: -154.655871 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -576.295882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602622 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.576 local terms energy: -160.046227 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.604967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827897 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.209 local terms energy: -156.367481 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -551.696872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142699 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.004 local terms energy: -151.956621 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.638 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -526.059904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229945 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.524 local terms energy: -139.940393 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -491.148040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761123 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -129.491 Base-Backbone interact. energy: 0.786 local terms energy: -124.834981 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -494.187418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008934 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.465 local terms energy: -125.184845 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -486.977433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613395 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -142.364 Base-Backbone interact. energy: 1.974 local terms energy: -126.063857 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -599.939611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195543 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.013 local terms energy: -170.548062 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.853787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234041 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.289 local terms energy: -165.996685 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -582.381528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.611695 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.629497 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.557172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638162 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.043 local terms energy: -150.180103 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.355880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504100 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.004 local terms energy: -152.192532 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -555.562048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628487 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.016 local terms energy: -156.543984 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -510.675535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098078 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.351 local terms energy: -139.809622 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.129705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.536691 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -134.273 Base-Backbone interact. energy: 3.318 local terms energy: -141.078055 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -504.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415709 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.289 local terms energy: -139.793641 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.165 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -488.796057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.796057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205536 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.782 local terms energy: -130.342708 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.390305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646660 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.002 local terms energy: -173.043536 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -591.327362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549903 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.431492 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.410 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -578.265931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414209 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.000 local terms energy: -154.378957 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.882 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -578.573936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287935 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.003 local terms energy: -156.771376 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -572.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443309 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.174 local terms energy: -147.499414 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.575342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045598 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.003 local terms energy: -158.641762 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -516.754597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.754597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684016 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -137.167 Base-Backbone interact. energy: 2.482 local terms energy: -136.461782 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.540 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -502.763328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984798 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -127.810 Base-Backbone interact. energy: -1.186 local terms energy: -141.057818 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -499.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227071 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -136.760 Base-Backbone interact. energy: 0.007 local terms energy: -128.315619 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -37.736 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -488.735286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.735286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038779 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.240 local terms energy: -132.396667 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.737656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878200 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.002 local terms energy: -161.319854 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.495168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746936 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.000 local terms energy: -163.912120 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.875 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -580.800064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242553 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.003 local terms energy: -162.728756 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.836874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008588 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.531286 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -570.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614672 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.003 local terms energy: -154.857016 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -564.704067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164301 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.028 local terms energy: -152.171376 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -510.371015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446528 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -141.371 Base-Backbone interact. energy: 0.912 local terms energy: -137.389991 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -499.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822578 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -140.357 Base-Backbone interact. energy: 3.609 local terms energy: -134.702973 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.929 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -488.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084967 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -132.924 Base-Backbone interact. energy: -1.917 local terms energy: -134.418938 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -492.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459180 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.817 local terms energy: -114.074941 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -594.680928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936816 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.122 local terms energy: -162.498213 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.482 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -586.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015487 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.495175 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.395 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -583.559846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788346 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.004 local terms energy: -156.652307 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -570.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361726 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.002 local terms energy: -159.031410 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -563.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020060 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.002 local terms energy: -152.452065 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.106 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -562.589202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015099 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.939 local terms energy: -153.396324 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -511.244232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.244232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631225 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.584 local terms energy: -123.411814 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -37.478 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -508.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056324 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -140.148 Base-Backbone interact. energy: -1.176 local terms energy: -130.381107 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -41.120 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -496.120663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952722 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.152 local terms energy: -119.723460 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -482.127401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.127401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697488 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.792 local terms energy: -125.780810 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -602.423324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463712 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.000 local terms energy: -166.623555 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.057074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344407 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.041 local terms energy: -158.265868 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -581.573435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758041 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.003 local terms energy: -160.311887 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -571.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183994 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.012 local terms energy: -159.860231 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -571.827198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322331 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.001 local terms energy: -156.215952 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.495 (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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -560.897440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309251 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -151.557636 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.396293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860604 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -137.631 Base-Backbone interact. energy: 1.230 local terms energy: -136.574484 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.464 (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: 203 Temperature: 1.250000 Total energy: -501.443668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382770 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.466 local terms energy: -143.555891 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -499.723702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.723702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605419 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -127.574 Base-Backbone interact. energy: 1.918 local terms energy: -144.290991 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -36.527 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -474.032658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.032658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453485 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -130.862 Base-Backbone interact. energy: 0.608 local terms energy: -132.354198 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.573691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344431 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.004 local terms energy: -163.929945 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -50.556 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -594.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926027 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.013 local terms energy: -168.748245 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -578.410745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894812 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.123 local terms energy: -169.397263 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -570.028240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310976 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.000 local terms energy: -155.603419 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -569.205837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890491 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.012 local terms energy: -156.005587 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -569.639413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081661 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.001 local terms energy: -168.668706 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.051 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -523.589917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454115 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -141.133 Base-Backbone interact. energy: 3.418 local terms energy: -138.787427 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.476 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -491.415032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.415032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.151069 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.164 local terms energy: -131.343456 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -483.331660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.211441 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -124.745 Base-Backbone interact. energy: 1.675 local terms energy: -119.939478 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -481.362620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.362620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.495286 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.039 local terms energy: -133.142824 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.270977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582232 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.157 local terms energy: -162.991709 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.957985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531705 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.000 local terms energy: -161.223274 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.885639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351719 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.017 local terms energy: -158.300357 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -569.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097937 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -161.459 Base-Backbone interact. energy: 4.622 local terms energy: -159.667495 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.021306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195301 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.239 local terms energy: -151.501489 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -555.094540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469338 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.006 local terms energy: -146.103017 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -46.778 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350523 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.342 local terms energy: -132.844764 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -500.801800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.931051 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -132.123 Base-Backbone interact. energy: 0.007 local terms energy: -125.706089 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -39.764 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -514.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425528 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.659 local terms energy: -140.293194 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -484.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.858335 (E_RNA) where: Base-Base interactions energy: -367.763 where: short stacking energy: -134.681 Base-Backbone interact. energy: 1.993 local terms energy: -120.088500 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -596.442766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615270 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.650313 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.847 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -586.049541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.049541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284113 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.054 local terms energy: -160.367127 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.235 (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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -574.783916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323123 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -157.635 Base-Backbone interact. energy: 0.109 local terms energy: -159.755866 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.779 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -569.814256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536562 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.050 local terms energy: -157.681936 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -558.831328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206980 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.002 local terms energy: -150.221013 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.141 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: 206 Temperature: 1.150000 Total energy: -568.419633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550395 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.868 local terms energy: -150.400794 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -511.882920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385051 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -139.655 Base-Backbone interact. energy: 0.354 local terms energy: -136.256349 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -493.864876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.332614 (E_RNA) where: Base-Base interactions energy: -356.438 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.190 local terms energy: -137.914152 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -502.167651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.636960 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -131.492 Base-Backbone interact. energy: 1.707 local terms energy: -131.056804 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -484.195907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421963 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -124.337 Base-Backbone interact. energy: -1.478 local terms energy: -126.521129 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797406 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.280 local terms energy: -164.801209 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -590.864204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.166886 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.043 local terms energy: -162.660942 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -577.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297394 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.049 local terms energy: -159.309736 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -574.509878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645024 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.025 local terms energy: -156.710348 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -548.657812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006169 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.294 local terms energy: -140.406846 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -507.630410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690484 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.432 local terms energy: -132.988628 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -548.409320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520483 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.000 local terms energy: -136.018614 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -500.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.482254 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -124.644 Base-Backbone interact. energy: 1.478 local terms energy: -130.249492 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -39.735 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -481.164112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.164112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613454 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.660 local terms energy: -115.493844 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -479.175222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.619846 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -128.414 Base-Backbone interact. energy: 0.436 local terms energy: -131.029654 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -596.240251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910676 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.238 local terms energy: -167.601251 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.909 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -583.452437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709522 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.000 local terms energy: -160.369521 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -46.433 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: 208 Temperature: 1.000000 Total energy: -583.677620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808767 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.316 local terms energy: -159.729558 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -577.385374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395098 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.044 local terms energy: -167.926892 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -569.063062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403857 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.350502 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -513.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172013 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -131.529 Base-Backbone interact. energy: 1.880 local terms energy: -140.385359 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -39.936 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -545.046950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636501 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.001 local terms energy: -146.192377 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -491.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561905 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -136.796 Base-Backbone interact. energy: 2.273 local terms energy: -130.112687 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -475.650251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.650251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016125 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.928 local terms energy: -117.459894 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -32.555 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -464.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.530417 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.083 local terms energy: -116.528894 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -598.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956585 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -166.803387 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.682 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -586.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939288 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -160.917292 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.068 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -578.669331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885657 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.004 local terms energy: -163.114356 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -567.416584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735138 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.002 local terms energy: -145.760558 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.319 (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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -564.990394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205980 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.238 local terms energy: -148.334023 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -556.368328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972763 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.014 local terms energy: -151.066562 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -500.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790652 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -136.304 Base-Backbone interact. energy: 1.054 local terms energy: -126.197086 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -476.287878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811366 (E_RNA) where: Base-Base interactions energy: -360.087 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.793 local terms energy: -116.930629 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.055304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714583 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -133.076 Base-Backbone interact. energy: 0.468 local terms energy: -130.195442 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -41.206 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -482.142822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609142 (E_RNA) where: Base-Base interactions energy: -349.336 where: short stacking energy: -120.727 Base-Backbone interact. energy: 0.117 local terms energy: -133.389998 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.988 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -591.202790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308566 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -160.695151 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.734 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -593.751592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924548 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.042 local terms energy: -166.426406 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -581.842243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381353 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -155.693827 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -573.363172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897448 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.609 local terms energy: -156.312156 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.513 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: 210 Temperature: 1.100000 Total energy: -564.936256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307563 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.047 local terms energy: -148.105352 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.304 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -568.256072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413548 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.001 local terms energy: -148.563647 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -496.374009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.374009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974311 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.592 local terms energy: -127.094878 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -37.725 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -498.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814913 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -130.383 Base-Backbone interact. energy: 0.971 local terms energy: -132.818958 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.778 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.651507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118756 (E_RNA) where: Base-Base interactions energy: -368.692 where: short stacking energy: -135.110 Base-Backbone interact. energy: 2.582 local terms energy: -126.008452 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -471.045183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.045183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.891515 (E_RNA) where: Base-Base interactions energy: -345.931 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.737 local terms energy: -128.223113 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -595.252844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381203 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.009 local terms energy: -166.885021 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.370 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -591.168202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612247 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.157 local terms energy: -162.236279 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -584.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970108 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.094 local terms energy: -161.696723 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -563.559663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057214 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.010 local terms energy: -147.288965 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.940 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -564.742957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142012 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.290 local terms energy: -156.496388 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -565.985209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351152 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.125 local terms energy: -142.293872 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -498.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213748 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -139.403 Base-Backbone interact. energy: 5.177 local terms energy: -120.743213 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -491.979643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.979643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279615 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -138.205 Base-Backbone interact. energy: 1.735 local terms energy: -131.440452 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -479.631090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707975 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -129.417 Base-Backbone interact. energy: 3.382 local terms energy: -129.007355 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -472.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.882511 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -125.519 Base-Backbone interact. energy: 1.888 local terms energy: -129.938247 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -596.498995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800740 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.000 local terms energy: -161.790934 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -592.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855724 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.026 local terms energy: -165.098429 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -579.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860987 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.280 local terms energy: -153.787305 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.248 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -562.566624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819444 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.181 local terms energy: -143.744427 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -567.857878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662074 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.005 local terms energy: -160.202963 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.917 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -559.353845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512012 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.282 local terms energy: -152.393309 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -520.233989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450027 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -140.755 Base-Backbone interact. energy: -1.506 local terms energy: -134.808404 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.911642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891911 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.503 local terms energy: -132.310338 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -477.707538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.707538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997703 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.059 local terms energy: -117.691560 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 2.290 (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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -469.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.693356 (E_RNA) where: Base-Base interactions energy: -353.179 where: short stacking energy: -123.623 Base-Backbone interact. energy: -0.996 local terms energy: -116.518166 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -595.675771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871490 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.281 local terms energy: -168.530184 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -587.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144495 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.162 local terms energy: -158.714238 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.610 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -585.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087641 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.126 local terms energy: -164.181056 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -579.692820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848299 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.083 local terms energy: -155.048727 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.027814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229199 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.001 local terms energy: -157.223400 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -561.826594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970602 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.007 local terms energy: -152.971822 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196278 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.471 local terms energy: -128.472052 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.690 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -493.549363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294368 (E_RNA) where: Base-Base interactions energy: -354.154 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.107 local terms energy: -144.033603 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 4.745 (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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -487.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.559520 (E_RNA) where: Base-Base interactions energy: -358.175 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.327 local terms energy: -131.057916 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 1.574 (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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -503.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.862472 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.233 local terms energy: -128.870121 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -38.637 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754972 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -170.110148 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -592.278261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804575 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.181 local terms energy: -173.454938 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -586.814526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958971 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.000 local terms energy: -156.939333 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.846151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029995 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.902313 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -563.363728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114445 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.239 local terms energy: -154.820239 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -45.678 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -564.342384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752923 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.007 local terms energy: -148.499184 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.513 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -488.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.077590 (E_RNA) where: Base-Base interactions energy: -360.218 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.189 local terms energy: -131.863766 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -495.786723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.766952 (E_RNA) where: Base-Base interactions energy: -359.985 where: short stacking energy: -132.622 Base-Backbone interact. energy: -1.167 local terms energy: -136.715387 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -487.401198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.280090 (E_RNA) where: Base-Base interactions energy: -366.374 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.225 local terms energy: -121.680583 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -37.107 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -454.466297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348165 (E_RNA) where: Base-Base interactions energy: -333.571 where: short stacking energy: -124.848 Base-Backbone interact. energy: -1.080 local terms energy: -122.697232 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -593.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031017 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.006 local terms energy: -168.352621 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -612.478607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.659188 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.000 local terms energy: -173.860057 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -585.714637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151440 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.203 local terms energy: -164.010455 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -585.455663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898305 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.000 local terms energy: -159.437153 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.906 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -565.187969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521955 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.000 local terms energy: -144.121976 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.493 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: 215 Temperature: 1.150000 Total energy: -562.411355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904565 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.002 local terms energy: -156.139687 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -477.761672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.761672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648009 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.766 local terms energy: -135.675506 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -498.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.239944 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -131.842 Base-Backbone interact. energy: -2.026 local terms energy: -127.278505 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -32.938 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -486.726087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.836210 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -127.841 Base-Backbone interact. energy: 1.297 local terms energy: -136.414576 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.441 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -498.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652183 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -136.340 Base-Backbone interact. energy: 0.071 local terms energy: -128.275398 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -37.985 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -589.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191217 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -163.834512 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.203473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729325 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.744 local terms energy: -163.937547 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -588.874554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030361 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.018 local terms energy: -168.028990 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -582.486262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930951 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.003 local terms energy: -163.141532 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -569.045180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543109 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.012 local terms energy: -156.558227 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -565.369581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175511 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.239 local terms energy: -155.607754 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.972 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -511.301682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060343 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.863 local terms energy: -136.950543 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -466.371992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935773 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -113.768 Base-Backbone interact. energy: 0.284 local terms energy: -127.013526 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -484.246900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.461173 (E_RNA) where: Base-Base interactions energy: -349.479 where: short stacking energy: -124.942 Base-Backbone interact. energy: -0.155 local terms energy: -136.826565 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -483.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.109613 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -131.166 Base-Backbone interact. energy: 1.769 local terms energy: -118.946531 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -596.844381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030525 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.000 local terms energy: -166.238702 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -590.326751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619544 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.005 local terms energy: -167.373235 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -588.202095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459306 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.001 local terms energy: -165.022827 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -574.922655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654462 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.121284 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -558.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610705 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.011 local terms energy: -145.703750 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -558.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864924 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.013 local terms energy: -144.936000 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.671207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.671207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474957 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -140.434 Base-Backbone interact. energy: -1.785 local terms energy: -131.976537 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -497.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340074 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -129.047 Base-Backbone interact. energy: 3.898 local terms energy: -149.667076 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -461.478829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.478829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.901736 (E_RNA) where: Base-Base interactions energy: -341.065 where: short stacking energy: -125.007 Base-Backbone interact. energy: 5.370 local terms energy: -129.206249 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -486.538270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.657274 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.653 local terms energy: -127.797938 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -37.577 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -592.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501872 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.127 local terms energy: -167.858562 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.094625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171960 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.000 local terms energy: -166.344372 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.677598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248470 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.010 local terms energy: -170.118438 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -578.392846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710388 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -163.946 Base-Backbone interact. energy: 1.180 local terms energy: -155.058251 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.383 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -566.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584207 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -148.602349 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.644 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: 218 Temperature: 1.150000 Total energy: -559.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949758 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.001 local terms energy: -146.130903 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.263 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -504.354038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391736 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.754 local terms energy: -141.075389 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -522.022224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.890053 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -133.682 Base-Backbone interact. energy: 1.362 local terms energy: -144.718462 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -498.495665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748129 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.623 local terms energy: -132.079674 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.012 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -460.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.539099 (E_RNA) where: Base-Base interactions energy: -335.207 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.071 local terms energy: -127.261692 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -592.701845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840630 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.157 local terms energy: -158.857448 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -590.783249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131908 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.000 local terms energy: -167.587599 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -592.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521190 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.041 local terms energy: -160.751549 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.816 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -575.910350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356447 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.013 local terms energy: -168.182131 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.391 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -567.213097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528033 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.014 local terms energy: -159.097438 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -549.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147148 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.199 local terms energy: -145.573738 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.899 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -505.963568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174719 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.333 local terms energy: -133.982143 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -505.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701889 (E_RNA) where: Base-Base interactions energy: -380.934 where: short stacking energy: -128.505 Base-Backbone interact. energy: 5.250 local terms energy: -136.305100 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -493.421077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.421077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479075 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.665 local terms energy: -134.932023 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -461.500366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.500366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.530326 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -129.762 Base-Backbone interact. energy: 0.231 local terms energy: -124.317767 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.175966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554478 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.001 local terms energy: -170.591267 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -49.108 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -582.341151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941016 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.243 local terms energy: -166.713442 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.230 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -589.227133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621098 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.042 local terms energy: -162.902794 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.548 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -574.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249574 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.821354 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -557.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763479 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.157 local terms energy: -145.480006 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.581 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.572433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994432 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.306758 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -489.815471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004197 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -134.576 Base-Backbone interact. energy: 0.861 local terms energy: -140.436202 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -525.484879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435068 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.556 local terms energy: -135.272659 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -490.416060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730420 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -127.693 Base-Backbone interact. energy: 2.631 local terms energy: -130.448629 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -40.055 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: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -468.681102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.681102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.023863 (E_RNA) where: Base-Base interactions energy: -341.511 where: short stacking energy: -127.890 Base-Backbone interact. energy: 0.915 local terms energy: -129.467299 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.343 (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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -586.862490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930804 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.124 local terms energy: -155.494738 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -596.955307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312271 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.000 local terms energy: -165.752524 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.541 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: 221 Temperature: 1.000000 Total energy: -582.991818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228549 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.158 local terms energy: -159.121187 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.336 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.968119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236661 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.000 local terms energy: -154.579197 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.157784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304833 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.003 local terms energy: -154.655080 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -566.898211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.111959 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.000 local terms energy: -161.440552 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.016 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -491.896276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109614 (E_RNA) where: Base-Base interactions energy: -354.065 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.465 local terms energy: -138.580253 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.069 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -473.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310582 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -116.052 Base-Backbone interact. energy: -1.510 local terms energy: -132.632141 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -501.625939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.625939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.083851 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -128.769 Base-Backbone interact. energy: -1.919 local terms energy: -134.156431 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -461.175095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192550 (E_RNA) where: Base-Base interactions energy: -330.161 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.892 local terms energy: -132.294577 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -597.730530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252290 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.001 local terms energy: -164.321550 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.780 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -593.725537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878976 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.281 local terms energy: -168.535993 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -581.884046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381462 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.003 local terms energy: -157.228463 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.934 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.582989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081786 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -150.633053 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -573.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236855 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.240 local terms energy: -157.453528 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -563.890976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218198 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.002 local terms energy: -151.319965 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.507 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -494.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.777197 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.150 local terms energy: -121.901888 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -510.383992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.383992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.220069 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -140.310 Base-Backbone interact. energy: -1.561 local terms energy: -137.220884 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -39.889 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.513063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622882 (E_RNA) where: Base-Base interactions energy: -374.690 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.369 local terms energy: -124.435462 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -447.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.883375 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -119.920 Base-Backbone interact. energy: 1.220 local terms energy: -120.740914 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -35.993 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -589.935309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220517 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.163 local terms energy: -167.911222 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -592.716529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821394 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -168.867059 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -48.653 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -573.794799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015017 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.721962 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -579.550210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001260 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.292 local terms energy: -159.547474 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -568.500535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660605 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -153.017537 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.160 (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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -557.807021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046417 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.167 local terms energy: -144.538158 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -511.346669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.762872 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -133.839 Base-Backbone interact. energy: 2.541 local terms energy: -136.810286 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -39.602 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -502.033185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919197 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -137.065 Base-Backbone interact. energy: 1.718 local terms energy: -134.392992 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.886 (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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -495.036793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.894092 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.319 local terms energy: -122.330815 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -447.810795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.810795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743957 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.447 local terms energy: -109.291329 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 6.933 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.228364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432708 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -169.970359 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -585.535847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196180 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.002 local terms energy: -160.288384 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -574.513549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793495 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.014 local terms energy: -154.078052 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.435 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -575.327182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629475 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.002 local terms energy: -156.203056 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.508502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.854905 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.001 local terms energy: -149.147637 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.711 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -560.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151486 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -160.852 Base-Backbone interact. energy: -1.104 local terms energy: -150.287699 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.488 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -514.370626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695793 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -144.133 Base-Backbone interact. energy: 0.094 local terms energy: -114.105186 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -519.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664876 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.617 local terms energy: -132.640709 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.325 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -491.196071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922418 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.719 local terms energy: -126.395113 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -474.728734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.309859 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -118.784 Base-Backbone interact. energy: 0.924 local terms energy: -119.221310 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028969 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.041 local terms energy: -163.314590 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -573.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129710 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.004 local terms energy: -149.679299 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.035 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.784488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167339 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.000 local terms energy: -160.861415 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -47.791 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -573.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295486 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.003 local terms energy: -151.511335 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -572.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067943 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.001 local terms energy: -153.440431 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -549.524477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.912598 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.003 local terms energy: -149.717893 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.346 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: 225 Temperature: 1.200000 Total energy: -520.646270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346210 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.841 local terms energy: -140.359407 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.711084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978852 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.991 local terms energy: -126.348503 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -490.187171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.558713 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.606 local terms energy: -135.773785 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -456.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946437 (E_RNA) where: Base-Base interactions energy: -354.490 where: short stacking energy: -130.671 Base-Backbone interact. energy: -1.723 local terms energy: -104.732910 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -594.327258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477458 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.123 local terms energy: -167.328942 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.852840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285190 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.282 local terms energy: -162.124055 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.206 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -584.260445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464566 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -152.989144 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -577.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976911 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.005 local terms energy: -152.248958 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -552.394547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711396 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.062 local terms energy: -142.095435 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.612 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -563.873840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407630 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.717517 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -503.476446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.476446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620723 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -141.057 Base-Backbone interact. energy: -1.113 local terms energy: -129.206625 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -503.457388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.457388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876188 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.558 local terms energy: -125.073854 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -492.508457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.852705 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.489 local terms energy: -119.429678 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.784 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -487.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818737 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -129.337 Base-Backbone interact. energy: 2.834 local terms energy: -130.131096 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -588.159306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353750 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.281 local terms energy: -162.149055 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -593.918075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.049804 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.000 local terms energy: -170.646580 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -582.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046964 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.001 local terms energy: -162.346510 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.411 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -570.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058215 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.695104 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.337 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -554.202866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.202866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503184 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -150.050 Base-Backbone interact. energy: 1.627 local terms energy: -152.525688 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -531.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512351 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -132.150 Base-Backbone interact. energy: -1.321 local terms energy: -146.964912 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 2.637 (S_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: 227 Temperature: 1.200000 Total energy: -561.514490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763133 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.003 local terms energy: -145.983728 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -505.641600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.641600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.292229 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.358 local terms energy: -128.138311 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -494.163325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619316 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.295 local terms energy: -134.122218 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133384 (E_RNA) where: Base-Base interactions energy: -343.324 where: short stacking energy: -118.435 Base-Backbone interact. energy: 2.832 local terms energy: -132.641899 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -587.403479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555303 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -153.564323 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.178 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -592.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863643 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.002 local terms energy: -164.709613 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -47.842 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.894771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072855 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.000 local terms energy: -163.660369 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -581.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404428 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.486560 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.984 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -564.503021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895954 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.992871 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -532.390852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227378 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -140.248 Base-Backbone interact. energy: 3.647 local terms energy: -144.363813 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -38.941 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -547.479850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997142 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.013 local terms energy: -143.095027 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.493488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879675 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -129.794 Base-Backbone interact. energy: 1.924 local terms energy: -145.970634 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -41.640 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -479.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.339744 (E_RNA) where: Base-Base interactions energy: -360.083 where: short stacking energy: -128.596 Base-Backbone interact. energy: -1.024 local terms energy: -121.232749 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -476.972355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.972355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562797 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.565 local terms energy: -130.182060 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -586.854502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309218 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.282 local terms energy: -160.053994 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.250080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296220 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.006 local terms energy: -157.871787 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.179 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.387653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779421 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.003 local terms energy: -161.882051 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -573.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.394250 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.000 local terms energy: -163.781052 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.430102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894652 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.452203 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -552.501820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728632 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.042 local terms energy: -139.535484 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -508.718905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224307 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -132.535 Base-Backbone interact. energy: -1.758 local terms energy: -130.301760 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 2.505 (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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -501.764444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.764444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381039 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -130.392 Base-Backbone interact. energy: 1.076 local terms energy: -135.754561 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -513.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.698430 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -141.484 Base-Backbone interact. energy: 1.002 local terms energy: -134.987830 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -492.337362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433035 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.786 local terms energy: -116.864842 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -597.030270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202369 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.000 local terms energy: -167.981517 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -49.860 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -578.664041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020007 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.632 local terms energy: -157.959187 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -581.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778817 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.518 local terms energy: -162.252639 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.858 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.102598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299582 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.002 local terms energy: -156.598765 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -559.497237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.497237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872279 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.125 local terms energy: -148.892636 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -565.469460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680091 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.030 local terms energy: -143.873877 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -50.018 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: 230 Temperature: 1.200000 Total energy: -509.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193092 (E_RNA) where: Base-Base interactions energy: -374.943 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.403 local terms energy: -137.846991 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -499.250964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.250964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546017 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -134.107 Base-Backbone interact. energy: -1.981 local terms energy: -126.558890 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.730371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.994006 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -129.084 Base-Backbone interact. energy: 0.101 local terms energy: -134.959254 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -491.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720420 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -131.895 Base-Backbone interact. energy: 3.264 local terms energy: -123.566126 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.497 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -592.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197417 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.003 local terms energy: -159.875558 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -590.562326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674789 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.157 local terms energy: -166.271140 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -580.070170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444735 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.002 local terms energy: -156.087942 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.809 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: 231 Temperature: 1.050000 Total energy: -577.510004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555211 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.007 local terms energy: -158.061941 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -567.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579135 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.122 local terms energy: -152.969085 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -520.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.440171 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.465 local terms energy: -140.109593 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -567.491154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846919 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.001 local terms energy: -152.161984 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -50.093 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.012340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.012340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402084 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.695 local terms energy: -128.069136 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -478.781507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138329 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -130.236 Base-Backbone interact. energy: 1.120 local terms energy: -134.672190 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -492.749289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.749289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116251 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -132.295 Base-Backbone interact. energy: 0.286 local terms energy: -129.539855 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.367 (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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -596.301993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552172 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.124 local terms energy: -170.200867 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.529119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667412 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.122 local terms energy: -163.225181 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -580.101030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258917 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.281 local terms energy: -149.751844 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -570.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125055 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.017 local terms energy: -152.297946 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.454531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719990 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.000 local terms energy: -156.452313 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -518.893908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419654 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -142.782 Base-Backbone interact. energy: 0.240 local terms energy: -131.891447 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -520.552578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234820 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.155 local terms energy: -135.516887 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -550.575417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381471 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.042 local terms energy: -141.760395 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -488.429761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958502 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.969 local terms energy: -134.920590 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -469.534513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.173977 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -129.827 Base-Backbone interact. energy: 1.973 local terms energy: -125.490658 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -590.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582845 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.246 local terms energy: -167.259889 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -594.389183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603882 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.005 local terms energy: -170.543684 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.915538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130472 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.848260 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.015 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -575.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776884 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -158.943 Base-Backbone interact. energy: 0.595 local terms energy: -158.405112 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -565.057260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429588 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.130 local terms energy: -151.079256 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -518.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262818 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.081 local terms energy: -124.781363 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -507.174800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188893 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -138.357 Base-Backbone interact. energy: 4.297 local terms energy: -131.600513 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -504.607659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256479 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.741 local terms energy: -128.669953 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -543.388537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683753 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.008 local terms energy: -134.954598 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -48.940 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -463.474310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726414 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.905 local terms energy: -116.392662 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 3.252 (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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -593.676888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928138 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.000 local terms energy: -163.487923 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.313 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.057034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103184 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.043 local terms energy: -165.238088 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -584.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625856 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.305548 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.554 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -582.362656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727468 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.017 local terms energy: -161.171983 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -560.477574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586485 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.003 local terms energy: -143.020469 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -515.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.215791 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -134.376 Base-Backbone interact. energy: -1.067 local terms energy: -141.973462 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -526.431137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.431137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754735 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.148 local terms energy: -136.792296 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -42.288 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -498.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931029 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -138.454 Base-Backbone interact. energy: 0.218 local terms energy: -130.428004 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.240 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -469.033241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727772 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.439 local terms energy: -123.012548 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -534.109229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917611 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.004 local terms energy: -142.928810 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.664 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -599.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719502 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.002 local terms energy: -168.499026 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -592.729157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067171 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.041 local terms energy: -165.623459 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.351 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.432526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529038 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.009 local terms energy: -160.538663 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.534 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -568.581321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071239 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.003 local terms energy: -154.010991 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -554.019941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.035563 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.591 local terms energy: -143.114328 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -516.978191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052231 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -143.681 Base-Backbone interact. energy: -2.026 local terms energy: -131.925256 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -42.268 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -506.381613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.207490 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.261 local terms energy: -131.595453 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -493.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301468 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.742 local terms energy: -125.986039 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 4.450 (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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -469.408727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.755578 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -120.610 Base-Backbone interact. energy: -1.589 local terms energy: -127.718310 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -546.992223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339056 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.044 local terms energy: -141.956998 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -599.770492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396345 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.877 local terms energy: -171.134200 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.630 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376192 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.005 local terms energy: -162.484911 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -581.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288676 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.000 local terms energy: -154.234141 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -46.071 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -568.625223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994146 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.002 local terms energy: -163.579585 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -564.133784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614619 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.164 local terms energy: -152.817780 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -527.372168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666549 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -131.997 Base-Backbone interact. energy: 1.711 local terms energy: -148.778998 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -39.686 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -506.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977284 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -133.891 Base-Backbone interact. energy: 1.248 local terms energy: -135.704525 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.553 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -502.451931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.427761 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -141.346 Base-Backbone interact. energy: -1.192 local terms energy: -120.743304 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.025 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -543.731124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905208 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.001 local terms energy: -130.125919 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -462.674849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.606578 (E_RNA) where: Base-Base interactions energy: -360.831 where: short stacking energy: -129.840 Base-Backbone interact. energy: 2.581 local terms energy: -106.356634 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -598.523213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768055 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.042 local terms energy: -163.395792 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.697 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.096558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160007 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.129 local terms energy: -160.377189 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -572.280112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374849 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.290 local terms energy: -154.195624 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -567.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141252 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.005 local terms energy: -160.072313 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -562.764837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868124 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.008 local terms energy: -138.334600 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -515.336346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683803 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.897 local terms energy: -123.939930 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -516.581968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.882431 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -141.249 Base-Backbone interact. energy: -1.703 local terms energy: -137.498797 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -552.056251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274254 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.186 local terms energy: -147.549760 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -48.950 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -485.160049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.245805 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -130.649 Base-Backbone interact. energy: 2.145 local terms energy: -130.784675 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -34.949 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -452.770103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.770103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679631 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -124.900 Base-Backbone interact. energy: -0.550 local terms energy: -114.472473 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -594.669201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754193 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.027527 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -580.411085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530213 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.729105 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -573.215236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428883 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.188 local terms energy: -148.966467 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -47.132 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -563.452290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114670 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.007 local terms energy: -154.166483 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.921 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -529.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541924 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -136.460 Base-Backbone interact. energy: -1.351 local terms energy: -140.879541 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.000 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -567.634523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879356 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.167 local terms energy: -151.585964 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -554.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053375 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.003 local terms energy: -141.473307 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -506.045824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.045824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223014 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -127.125 Base-Backbone interact. energy: -1.185 local terms energy: -137.802516 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -481.895792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.200141 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -129.545 Base-Backbone interact. energy: 1.211 local terms energy: -114.832503 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -463.976321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.976321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773685 (E_RNA) where: Base-Base interactions energy: -341.625 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.147 local terms energy: -126.002131 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -596.938810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191664 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -164.079934 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.588 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873524 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.224278 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -578.830019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907481 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.247 local terms energy: -158.937202 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -535.809202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802108 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -138.116 Base-Backbone interact. energy: 0.809 local terms energy: -153.203344 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.993 (S_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: 239 Temperature: 1.100000 Total energy: -564.074899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416477 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.001 local terms energy: -147.651536 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -570.839041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128285 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.004 local terms energy: -153.883025 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.703 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -555.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937100 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.002 local terms energy: -149.623151 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -507.255614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048760 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -139.417 Base-Backbone interact. energy: 1.854 local terms energy: -121.445569 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -483.891942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981450 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -130.604 Base-Backbone interact. energy: -1.053 local terms energy: -140.126192 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -478.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050211 (E_RNA) where: Base-Base interactions energy: -349.865 where: short stacking energy: -126.130 Base-Backbone interact. energy: 1.775 local terms energy: -132.258251 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -590.439493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694564 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.015 local terms energy: -173.126308 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.165 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -592.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819860 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.008 local terms energy: -160.029924 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.576 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: 240 Temperature: 1.000000 Total energy: -582.282777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391921 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -158.739 Base-Backbone interact. energy: 0.436 local terms energy: -163.806424 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -546.302842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638707 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -147.498 Base-Backbone interact. energy: -2.759 local terms energy: -141.375458 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -569.091058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553649 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.048 local terms energy: -157.990114 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -556.071718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527726 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.477 local terms energy: -152.469585 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -550.262729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.262729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974836 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.242 local terms energy: -151.752919 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.853 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -498.715372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.550778 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -147.347 Base-Backbone interact. energy: 1.398 local terms energy: -116.700446 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -472.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556694 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -128.023 Base-Backbone interact. energy: 0.416 local terms energy: -123.186169 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -470.014476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.014476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.554380 (E_RNA) where: Base-Base interactions energy: -338.996 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.014 local terms energy: -133.544738 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -599.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970372 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.020 local terms energy: -163.680301 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.685081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005851 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -161.408 Base-Backbone interact. energy: 1.060 local terms energy: -161.544171 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -583.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308720 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.515048 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -578.318731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999312 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.125 local terms energy: -174.836735 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -50.335 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -526.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.948577 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -135.618 Base-Backbone interact. energy: 5.068 local terms energy: -149.241134 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -556.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342930 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.280 local terms energy: -139.003328 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -561.495390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.495390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601563 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.283 local terms energy: -148.431187 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -473.331807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.331807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.642500 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.323 local terms energy: -115.273519 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -492.228451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825110 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.786 local terms energy: -117.238568 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -471.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821906 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.387 local terms energy: -118.134709 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.911 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -599.366727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440666 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -171.860044 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -582.449881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663865 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.004 local terms energy: -159.794786 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -579.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154082 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.807456 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -576.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712411 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.932010 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -557.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886359 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.008 local terms energy: -150.245044 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -527.186904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.951426 (E_RNA) where: Base-Base interactions energy: -380.870 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.122 local terms energy: -146.959946 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.725 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -489.459653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735735 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.555 local terms energy: -121.784222 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -557.785048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095301 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.001 local terms energy: -149.571812 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -504.671678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228407 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -136.950 Base-Backbone interact. energy: 6.136 local terms energy: -139.975205 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.663 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -462.998732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.313983 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -124.246 Base-Backbone interact. energy: -1.236 local terms energy: -124.555454 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -598.903857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903857 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.001 local terms energy: -160.309494 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -592.573631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880436 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.000 local terms energy: -162.000490 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -579.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885756 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.009 local terms energy: -152.904795 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -577.454000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007950 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.045354 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.201 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -561.520134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175616 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.041 local terms energy: -150.608773 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -503.469947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.469947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.287023 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -132.757 Base-Backbone interact. energy: 0.134 local terms energy: -137.986661 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -528.351033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109434 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.358 local terms energy: -143.006105 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.758 (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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -553.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309631 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.001 local terms energy: -151.990906 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -498.723828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770132 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.618 local terms energy: -128.365621 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -478.915932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.204718 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.863 local terms energy: -137.195521 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -596.962714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445466 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.015 local terms energy: -165.532000 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.461 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940849 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.002 local terms energy: -158.660053 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.263 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -577.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934886 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.002 local terms energy: -156.919564 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608337 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.042 local terms energy: -162.738283 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -571.276408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549428 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.003 local terms energy: -152.586749 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -503.090733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833650 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.168 local terms energy: -136.187766 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -547.550466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955104 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.009 local terms energy: -146.272371 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -506.849344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300007 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -134.978 Base-Backbone interact. energy: 0.010 local terms energy: -133.085827 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -37.834 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -495.456160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098146 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -128.482 Base-Backbone interact. energy: 0.231 local terms energy: -131.778819 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -35.398 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -482.053784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.053784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.750980 (E_RNA) where: Base-Base interactions energy: -365.723 where: short stacking energy: -139.117 Base-Backbone interact. energy: 1.257 local terms energy: -122.572152 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -598.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529169 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.008 local terms energy: -168.305556 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -588.880450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294623 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.023821 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -583.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912569 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.163 local terms energy: -155.951431 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -572.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041969 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.351439 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.388 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -566.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791989 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.002 local terms energy: -160.590489 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.659 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -558.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323728 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.001 local terms energy: -147.740530 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.706 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -505.369234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.853293 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -130.979 Base-Backbone interact. energy: 1.314 local terms energy: -139.836138 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -487.762479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.925758 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -127.828 Base-Backbone interact. energy: 1.173 local terms energy: -133.449294 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -498.658864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486775 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.584 local terms energy: -131.753721 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.686 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -481.266788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599952 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.512 local terms energy: -124.473731 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -597.386047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.692033 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.128 local terms energy: -162.102511 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -591.265919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678237 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.001 local terms energy: -162.259929 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -579.896544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176413 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.122 local terms energy: -152.924048 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -569.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549675 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.489904 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -569.103915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325498 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.295 local terms energy: -156.608412 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -567.818052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168407 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.527 local terms energy: -153.347290 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -514.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897946 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -133.620 Base-Backbone interact. energy: -1.524 local terms energy: -144.198328 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -501.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.690082 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.793 local terms energy: -136.015279 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -519.538970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141582 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -132.303 Base-Backbone interact. energy: 1.372 local terms energy: -142.964321 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -488.252657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623375 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -125.403 Base-Backbone interact. energy: 0.144 local terms energy: -118.477535 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.652 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -597.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965084 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.001 local terms energy: -167.467632 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -587.922406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088172 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.732 local terms energy: -163.629834 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -583.994993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.994993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628681 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.798369 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.426778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503422 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.041 local terms energy: -162.255346 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -574.374097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690138 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.000 local terms energy: -158.551884 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -520.558927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.742179 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -139.498 Base-Backbone interact. energy: 2.146 local terms energy: -135.462947 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -546.642818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376735 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.068 local terms energy: -144.121379 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -494.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196207 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.530 local terms energy: -135.355047 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -478.556922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.977102 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.400 local terms energy: -127.021732 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -484.712604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170970 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -140.982 Base-Backbone interact. energy: 3.735 local terms energy: -129.324273 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -603.125479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.288902 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.281 local terms energy: -167.776397 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -588.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734419 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.005 local terms energy: -154.401587 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.179 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302396 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.000 local terms energy: -154.812853 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -577.136653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332931 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.157 local terms energy: -162.927397 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -534.560249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157146 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -137.561 Base-Backbone interact. energy: 3.340 local terms energy: -153.267006 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -564.406727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713309 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.004 local terms energy: -150.269805 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -543.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.705849 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -156.442 Base-Backbone interact. energy: 1.014 local terms energy: -136.406706 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -504.314350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.314350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207366 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -131.882 Base-Backbone interact. energy: 1.360 local terms energy: -130.210059 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.347880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.347880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.328554 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -127.606 Base-Backbone interact. energy: 1.126 local terms energy: -127.790554 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -496.178926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128549 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -129.052 Base-Backbone interact. energy: -1.270 local terms energy: -135.168318 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -39.903 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -597.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571329 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.279 local terms energy: -165.918836 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.635 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -586.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465233 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.002 local terms energy: -155.980263 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.680 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: 249 Temperature: 1.000000 Total energy: -575.729388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909130 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.242 local terms energy: -150.781514 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.427 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -578.741930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922437 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.001 local terms energy: -159.985672 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.286 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: 249 Temperature: 1.100000 Total energy: -521.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847437 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.419 local terms energy: -146.717350 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -557.022633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876318 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.171 local terms energy: -149.770870 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -48.730 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -550.730268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083854 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.004 local terms energy: -138.957371 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -45.676 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -516.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712000 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.288 local terms energy: -139.461482 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.711 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -515.299717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.299717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.114200 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.807 local terms energy: -141.245116 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -505.505450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.950724 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -138.689 Base-Backbone interact. energy: 2.932 local terms energy: -131.509044 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -595.412162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628300 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.004 local terms energy: -161.775371 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.373 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -586.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517253 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.240 local terms energy: -160.876716 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.246 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.850971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268355 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.014 local terms energy: -164.249509 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -577.027850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215470 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.002 local terms energy: -150.476241 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.400221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640466 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.001 local terms energy: -151.941861 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -508.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476426 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -131.137 Base-Backbone interact. energy: -1.463 local terms energy: -137.930514 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -509.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855340 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -136.510 Base-Backbone interact. energy: 0.569 local terms energy: -137.895979 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -535.342176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640664 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.089 local terms energy: -140.688510 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -45.146 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -501.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.178608 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -133.945 Base-Backbone interact. energy: 1.396 local terms energy: -130.789059 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -489.734757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.155853 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -137.120 Base-Backbone interact. energy: 1.703 local terms energy: -118.101841 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.887234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145486 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.001 local terms energy: -170.377880 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -585.590781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990048 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.002 local terms energy: -154.254566 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -586.938607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168974 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.016 local terms energy: -160.173776 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.901348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144164 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.003 local terms energy: -156.903613 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -568.096483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697059 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.029 local terms energy: -153.024568 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -516.911859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.911859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063927 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.319 local terms energy: -138.545348 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -507.956118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.255298 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -138.807 Base-Backbone interact. energy: 3.259 local terms energy: -138.602659 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.094546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006498 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -133.274 Base-Backbone interact. energy: -1.170 local terms energy: -129.141757 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.315648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780046 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.043 local terms energy: -143.421350 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -468.196167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.196167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367954 (E_RNA) where: Base-Base interactions energy: -363.013 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.798 local terms energy: -105.556847 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -39.963 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -597.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488113 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.199 local terms energy: -163.978747 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -585.222069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711714 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.922554 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346032 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -151.223044 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.888984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.888984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189763 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.783735 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.497 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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -576.092220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638339 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.000 local terms energy: -158.919119 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -50.068 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -521.996335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.996335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298111 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -138.660 Base-Backbone interact. energy: 2.050 local terms energy: -135.789653 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -508.101317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.101317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455699 (E_RNA) where: Base-Base interactions energy: -375.878 where: short stacking energy: -133.126 Base-Backbone interact. energy: 0.265 local terms energy: -134.922558 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -517.448901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185248 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.501 local terms energy: -133.941749 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -556.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809620 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.009 local terms energy: -156.189455 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -478.213119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210201 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.166 local terms energy: -141.117270 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.997 (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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.578285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999441 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.002 local terms energy: -168.662370 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.979 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: 253 Temperature: 0.950000 Total energy: -586.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687430 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.292 local terms energy: -168.675947 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -579.634550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758730 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -156.875075 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -574.595354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049345 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -152.707235 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.831 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -573.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629943 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.002 local terms energy: -159.770385 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -49.523 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -525.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.159756 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -139.164 Base-Backbone interact. energy: 0.213 local terms energy: -144.260230 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -516.139902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703038 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -137.609 Base-Backbone interact. energy: -1.841 local terms energy: -130.779140 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -551.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837240 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.001 local terms energy: -149.401112 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -488.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351901 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.244 local terms energy: -138.567534 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -455.698792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466227 (E_RNA) where: Base-Base interactions energy: -324.314 where: short stacking energy: -126.284 Base-Backbone interact. energy: 2.543 local terms energy: -138.695651 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.123882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.123882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521764 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.122 local terms energy: -172.555561 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -590.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224434 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.000 local terms energy: -158.835407 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.350 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -579.029232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140866 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.016 local terms energy: -154.017973 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -52.277 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -570.587748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194753 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.006 local terms energy: -150.467179 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.892 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -531.546339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511372 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -141.493 Base-Backbone interact. energy: 0.028 local terms energy: -141.564654 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -38.386 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -565.007817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140598 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.043 local terms energy: -159.139709 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -559.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621861 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.046 local terms energy: -134.464049 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.185 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -500.203058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469313 (E_RNA) where: Base-Base interactions energy: -364.352 where: short stacking energy: -139.008 Base-Backbone interact. energy: -1.385 local terms energy: -138.731795 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -488.860948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946746 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -136.241 Base-Backbone interact. energy: 1.084 local terms energy: -129.010657 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.370 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -481.487668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.498110 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -119.276 Base-Backbone interact. energy: 1.338 local terms energy: -130.660549 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -35.666 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -597.007770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067447 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.083 local terms energy: -156.736115 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -589.840079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964603 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.279 local terms energy: -168.922102 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -51.783 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -576.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483824 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.804496 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -577.219274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569999 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.004 local terms energy: -150.313320 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -531.984863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.984863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448296 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.200 local terms energy: -132.838571 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -561.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729079 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.077 local terms energy: -152.913732 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.738 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -551.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046873 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.005 local terms energy: -150.167843 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -494.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587585 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -128.476 Base-Backbone interact. energy: -0.363 local terms energy: -131.797205 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -36.884 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -476.192076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.977654 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -130.171 Base-Backbone interact. energy: 3.716 local terms energy: -123.984224 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.088 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -472.035788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564803 (E_RNA) where: Base-Base interactions energy: -361.382 where: short stacking energy: -134.672 Base-Backbone interact. energy: 9.613 local terms energy: -121.795303 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -592.514943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974654 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.000 local terms energy: -158.071994 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.876936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961297 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.000 local terms energy: -164.286140 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -582.518517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853175 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.328876 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -569.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756780 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.002 local terms energy: -152.004463 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.811 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: 256 Temperature: 1.100000 Total energy: -582.377137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720061 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.004 local terms energy: -161.323356 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -519.041879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023560 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -138.224 Base-Backbone interact. energy: 0.230 local terms energy: -145.952857 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -494.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810917 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.409 local terms energy: -126.947294 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -547.982288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425795 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.008 local terms energy: -142.594373 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -47.529 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -480.437930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.437930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.807159 (E_RNA) where: Base-Base interactions energy: -353.136 where: short stacking energy: -126.550 Base-Backbone interact. energy: 0.692 local terms energy: -130.363142 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -472.676028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.676028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266553 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -126.590 Base-Backbone interact. energy: -1.126 local terms energy: -115.713968 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -596.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793581 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.000 local terms energy: -159.090291 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -52.124 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: 257 Temperature: 0.950000 Total energy: -596.169863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488203 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.001 local terms energy: -168.474179 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.689728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852594 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.000 local terms energy: -159.393488 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -570.602634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084011 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.017 local terms energy: -156.257158 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -570.107008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251061 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.280 local terms energy: -159.101472 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -512.037580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.037580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577341 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -135.497 Base-Backbone interact. energy: -1.088 local terms energy: -131.818804 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -497.027626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.399741 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -131.599 Base-Backbone interact. energy: 0.964 local terms energy: -134.032406 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 4.372 (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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -558.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768974 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.006 local terms energy: -143.544667 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.887 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -473.565135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.565135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.049878 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -128.952 Base-Backbone interact. energy: 0.632 local terms energy: -125.797809 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -487.791023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818904 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -136.809 Base-Backbone interact. energy: 1.624 local terms energy: -115.698615 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -590.570191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694743 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.002 local terms energy: -153.569021 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.242 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.521504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560193 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -169.933784 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -585.599058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812613 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.000 local terms energy: -159.214359 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -573.356414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552750 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.007 local terms energy: -151.034580 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -572.022481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464436 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.596047 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.550 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -507.231365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400934 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.053 local terms energy: -123.139971 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.036269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402568 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.002 local terms energy: -144.257082 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.251 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -500.429065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435607 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.140 local terms energy: -118.651481 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -484.243442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.243442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.580699 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -135.608 Base-Backbone interact. energy: 11.248 local terms energy: -132.247788 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -491.850406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.270154 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.422 local terms energy: -131.567777 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -593.987107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341406 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.190 local terms energy: -168.815600 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.249 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -585.363359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637351 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.971594 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -582.313574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518857 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.006 local terms energy: -159.199927 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.643051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785291 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.249 local terms energy: -154.776731 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.529 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -563.528189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327902 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.002 local terms energy: -150.321275 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -561.311552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425404 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -157.065 Base-Backbone interact. energy: -1.017 local terms energy: -149.609768 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.700 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -499.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001081 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.080 local terms energy: -123.306964 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -483.746184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918248 (E_RNA) where: Base-Base interactions energy: -357.088 where: short stacking energy: -131.276 Base-Backbone interact. energy: 0.077 local terms energy: -128.907839 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -482.209534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.209534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.182069 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -128.321 Base-Backbone interact. energy: 2.692 local terms energy: -125.579693 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -464.107304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.107304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544258 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.085 local terms energy: -123.741134 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -580.835209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054461 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.161 local terms energy: -156.193792 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -591.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181410 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.575 local terms energy: -159.175033 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883195 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.004 local terms energy: -153.677547 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -580.404995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571675 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.000 local terms energy: -153.831477 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.844 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -565.664383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845004 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.280 local terms energy: -149.981789 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -46.273 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -556.964659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861627 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.006 local terms energy: -145.980627 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -504.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820888 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -140.277 Base-Backbone interact. energy: -1.331 local terms energy: -133.789291 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -38.862 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -499.755467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.755467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074037 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.678 local terms energy: -137.789317 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -478.120627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.120627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763535 (E_RNA) where: Base-Base interactions energy: -362.631 where: short stacking energy: -126.237 Base-Backbone interact. energy: 0.851 local terms energy: -120.327326 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -478.172958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400314 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.524 local terms energy: -124.451888 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.939 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -594.085326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365291 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.006 local terms energy: -162.321896 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.910 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -584.676699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817760 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.158 local terms energy: -160.824467 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -583.924779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319448 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.000 local terms energy: -164.694775 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.913536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175040 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.000 local terms energy: -159.495279 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641435 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.528 local terms energy: -155.146068 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.548 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -566.940186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494855 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.024 local terms energy: -151.641273 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -500.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174067 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.575 local terms energy: -140.502013 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -493.537056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117177 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.802 local terms energy: -125.573851 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -479.494661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009712 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -138.018 Base-Backbone interact. energy: 4.655 local terms energy: -117.540678 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -491.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902282 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -125.101 Base-Backbone interact. energy: 1.987 local terms energy: -128.108127 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.749 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -588.921302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060515 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.006 local terms energy: -162.921024 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483655 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.163 local terms energy: -164.978177 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -52.681 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.741171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245923 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.242 local terms energy: -160.286726 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -577.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791478 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -155.568474 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.509626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841765 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.042 local terms energy: -155.705327 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -52.611 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -562.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738054 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.010 local terms energy: -153.063639 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -51.557 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -494.607033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.607033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467107 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -127.662 Base-Backbone interact. energy: -1.348 local terms energy: -124.917773 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -485.965358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440153 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -133.872 Base-Backbone interact. energy: 2.384 local terms energy: -132.738307 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -489.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130107 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.156 local terms energy: -129.405528 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -497.390481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.390481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064035 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -131.412 Base-Backbone interact. energy: -1.099 local terms energy: -138.487059 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -37.161 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -593.529501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720223 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.000 local terms energy: -161.916864 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -589.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782066 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.789495 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -583.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.577682 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.173 local terms energy: -158.223138 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -575.219375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659399 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.002 local terms energy: -157.765932 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.601 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -581.307584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589251 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.002 local terms energy: -150.706105 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -566.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241882 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -156.050 Base-Backbone interact. energy: -1.003 local terms energy: -164.732736 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.935 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -486.917981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900591 (E_RNA) where: Base-Base interactions energy: -355.791 where: short stacking energy: -130.298 Base-Backbone interact. energy: 1.891 local terms energy: -134.000594 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -35.171 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -498.105371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237963 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -128.893 Base-Backbone interact. energy: 0.125 local terms energy: -128.515961 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.615 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -490.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.283292 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -131.823 Base-Backbone interact. energy: -2.157 local terms energy: -122.730685 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.659 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: 263 Temperature: 1.350000 Total energy: -469.756514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.756514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285358 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -119.748 Base-Backbone interact. energy: 0.344 local terms energy: -132.538476 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.195055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264890 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.122 local terms energy: -165.407569 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.647 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: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -592.169171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382153 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.002 local terms energy: -160.945105 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -50.139 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.662567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204987 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.041 local terms energy: -160.647523 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -580.874701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213506 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.326 local terms energy: -146.823002 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.416179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608658 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.011 local terms energy: -155.615510 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -51.492 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -566.233528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480351 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.497 local terms energy: -150.350291 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.265 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: 264 Temperature: 1.200000 Total energy: -518.090354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.090354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563979 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -141.023 Base-Backbone interact. energy: -1.175 local terms energy: -138.892562 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -507.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379985 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.777 local terms energy: -146.891027 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -486.070653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.070653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.339412 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -122.105 Base-Backbone interact. energy: 3.264 local terms energy: -132.787546 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -38.804 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -462.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.051250 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -119.956 Base-Backbone interact. energy: 3.602 local terms energy: -131.370724 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 3.177 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -597.859707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050693 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.000 local terms energy: -165.191099 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.064919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317716 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -164.935 Base-Backbone interact. energy: 0.629 local terms energy: -164.509788 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.102 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.435830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521053 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.003 local terms energy: -161.685724 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.554784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749948 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.908301 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.773 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.793656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035355 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.001 local terms energy: -166.371748 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.966 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -559.325722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.325722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695511 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.002 local terms energy: -147.871134 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -491.499476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587388 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.646 local terms energy: -131.600778 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.088 (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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -492.715844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.715844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937874 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -134.209 Base-Backbone interact. energy: 0.969 local terms energy: -134.448034 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -33.880 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -462.263721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.263721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695765 (E_RNA) where: Base-Base interactions energy: -342.349 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.101 local terms energy: -123.246080 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -472.346040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313341 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -124.230 Base-Backbone interact. energy: 2.953 local terms energy: -127.846468 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -35.558 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.810696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939365 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.029 local terms energy: -165.238672 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -591.418568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762023 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.002 local terms energy: -160.853578 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.974 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.133636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318457 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.413 local terms energy: -165.060020 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.692455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863502 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.573338 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.657 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: 266 Temperature: 1.100000 Total energy: -570.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237074 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.002 local terms energy: -150.733431 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.027 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -561.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898784 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.001 local terms energy: -153.498089 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.560 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -493.634649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.634649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195764 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.503 local terms energy: -127.051701 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -503.039302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.039302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178613 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.114 local terms energy: -130.264377 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -485.206319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593293 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -131.536 Base-Backbone interact. energy: 3.873 local terms energy: -129.481612 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -39.734 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -487.166161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898875 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -131.378 Base-Backbone interact. energy: 0.349 local terms energy: -130.656327 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.381920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539174 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -172.325682 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -587.860095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361385 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.001 local terms energy: -160.995719 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -578.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986975 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.011 local terms energy: -147.330562 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -564.480071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714693 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.156 local terms energy: -144.409604 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -562.889034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566685 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.575 local terms energy: -159.116678 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.936485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346473 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.240 local terms energy: -156.324678 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -512.165964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773662 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.733 local terms energy: -129.690489 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -490.858304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.663097 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -132.422 Base-Backbone interact. energy: 4.311 local terms energy: -132.392225 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -490.266795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.266795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130471 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -133.038 Base-Backbone interact. energy: 0.375 local terms energy: -138.396122 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 4.864 (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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -476.195467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.195467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.354796 (E_RNA) where: Base-Base interactions energy: -359.959 where: short stacking energy: -131.408 Base-Backbone interact. energy: 1.336 local terms energy: -118.809149 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.046377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652761 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.041 local terms energy: -162.919501 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -48.075 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -583.699070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160152 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.123 local terms energy: -161.174916 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047601 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.001 local terms energy: -152.437537 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -571.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921265 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.240 local terms energy: -151.795983 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.233 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.810158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035736 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.213 local terms energy: -151.068788 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -557.135516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394201 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.547313 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.736 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -510.045167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.045167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377510 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -139.199 Base-Backbone interact. energy: -1.018 local terms energy: -131.086031 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -490.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424863 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.038 local terms energy: -129.453374 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -40.297 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -478.605064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.605064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554154 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -125.541 Base-Backbone interact. energy: 0.355 local terms energy: -126.021148 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.375485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.375485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.970758 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.333 local terms energy: -130.403923 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 7.595 (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: 269 Temperature: 0.900000 Total energy: -595.559065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791426 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.041 local terms energy: -157.311058 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.339 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: 269 Temperature: 0.950000 Total energy: -581.793210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004951 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.801134 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -580.795501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944784 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.004 local terms energy: -154.566274 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.051078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120716 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.390085 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -565.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480754 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.450 local terms energy: -153.406364 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -551.373957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664366 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.042 local terms energy: -148.555611 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.208 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: 269 Temperature: 1.200000 Total energy: -508.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460954 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.797 local terms energy: -140.690656 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -493.014573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.014573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.269477 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -132.154 Base-Backbone interact. energy: 1.197 local terms energy: -135.154806 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -498.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919695 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -135.064 Base-Backbone interact. energy: 0.651 local terms energy: -125.760490 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -487.237843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.237843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920392 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -128.674 Base-Backbone interact. energy: 1.393 local terms energy: -130.101537 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -593.313434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427883 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.293 local terms energy: -166.382148 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -596.091645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283256 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.156 local terms energy: -162.405623 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.195323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409374 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.290 local terms energy: -157.863381 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.926 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.866872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152253 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.189 local terms energy: -151.110916 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.503079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714596 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.825041 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -563.297112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247483 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.003 local terms energy: -156.712111 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -513.544724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156845 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.472 local terms energy: -142.144280 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -501.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.990348 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -132.921 Base-Backbone interact. energy: 0.776 local terms energy: -124.035278 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -39.180 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.894770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.883629 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -134.415 Base-Backbone interact. energy: 0.977 local terms energy: -131.770278 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -487.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.586428 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.680 local terms energy: -124.758267 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.997 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.864394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037053 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.020 local terms energy: -163.996992 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.602 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: 271 Temperature: 0.950000 Total energy: -591.325028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478317 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.422069 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.875505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006712 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.000 local terms energy: -158.272164 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -578.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358796 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.000 local terms energy: -164.763757 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.725732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981162 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.002 local terms energy: -152.476781 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.902 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -562.669822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030118 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.239 local terms energy: -151.384626 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.765 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -498.310036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.310036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.622653 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.446 local terms energy: -134.367452 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 4.313 (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: 271 Temperature: 1.250000 Total energy: -492.907270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.907270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635269 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -137.173 Base-Backbone interact. energy: 5.669 local terms energy: -125.418313 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -35.304 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: 271 Temperature: 1.300000 Total energy: -482.246631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.246631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.788952 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -132.536 Base-Backbone interact. energy: 4.360 local terms energy: -125.896651 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.605 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -487.665503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705803 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -136.258 Base-Backbone interact. energy: -1.813 local terms energy: -124.766567 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -595.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084359 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.001 local terms energy: -169.595963 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -51.321 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.551449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977292 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.296563 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.919 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -581.634143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840030 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.002 local terms energy: -165.469206 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -580.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954855 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.868333 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -564.429340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881137 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.291 local terms energy: -150.408454 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -549.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964777 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.003 local terms energy: -146.565424 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.619 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -517.166586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.166586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721354 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -137.587 Base-Backbone interact. energy: 0.444 local terms energy: -133.182376 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -488.753801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247847 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -132.633 Base-Backbone interact. energy: 1.739 local terms energy: -135.385078 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -488.513197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.571985 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.013 local terms energy: -126.715406 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -491.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.492365 (E_RNA) where: Base-Base interactions energy: -357.121 where: short stacking energy: -123.888 Base-Backbone interact. energy: 3.079 local terms energy: -137.449529 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.498 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.679827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068083 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.003 local terms energy: -167.946210 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -587.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710997 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.124 local terms energy: -160.789857 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -584.994448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235539 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.253 local terms energy: -161.800686 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -581.505015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095320 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -161.415523 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -560.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357017 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.575 local terms energy: -138.635772 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.605 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -558.828820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269061 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.001 local terms energy: -157.810939 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -504.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.179567 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -141.795 Base-Backbone interact. energy: -2.033 local terms energy: -115.428220 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -509.590789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921426 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -132.573 Base-Backbone interact. energy: -1.689 local terms energy: -137.966969 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -494.450367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.203392 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -136.527 Base-Backbone interact. energy: 3.860 local terms energy: -129.358062 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -482.056521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.056521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.767689 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -130.856 Base-Backbone interact. energy: 1.001 local terms energy: -121.266693 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -39.715 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.729640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145998 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.167 local terms energy: -169.384129 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.229 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -580.271426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450790 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.002 local terms energy: -152.153429 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.484502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804074 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.005 local terms energy: -169.130629 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.913 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748336 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.043 local terms energy: -149.182095 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -567.174037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656098 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.004 local terms energy: -151.186195 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -565.990262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173134 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.001 local terms energy: -148.617631 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -47.479 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -511.932655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420193 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.434 local terms energy: -130.147435 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -502.280813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.280813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.839490 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.723 local terms energy: -137.018616 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -492.166056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.965822 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -132.140 Base-Backbone interact. energy: 5.398 local terms energy: -134.921814 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -503.794290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536174 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.295 local terms energy: -142.276361 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -42.479 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: 275 Temperature: 0.900000 Total energy: -605.728202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865914 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.575 local terms energy: -171.510161 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.063532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.186011 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.002 local terms energy: -171.534415 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -580.691829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.228234 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.003 local terms energy: -155.592407 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -590.041050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480133 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.986882 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.601 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -575.919716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414746 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.293 local terms energy: -151.895378 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -566.891432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999615 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.035 local terms energy: -147.055283 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -512.028366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667430 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -132.766 Base-Backbone interact. energy: -2.321 local terms energy: -137.894324 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.367045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.367045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538604 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -141.929 Base-Backbone interact. energy: 1.576 local terms energy: -135.131765 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -500.310909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653271 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.866 local terms energy: -126.084479 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -39.461 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -489.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703224 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.001 local terms energy: -109.947386 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -38.389 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -596.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241704 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.043 local terms energy: -164.863118 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740393 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.004 local terms energy: -163.952770 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.145 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -582.390787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728631 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.289 local terms energy: -164.024250 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -573.311313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514989 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.002 local terms energy: -164.858678 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.900 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -566.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179152 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.001 local terms energy: -153.990833 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.050455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191136 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.041 local terms energy: -155.483851 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -511.545955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.489087 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -134.061 Base-Backbone interact. energy: -1.126 local terms energy: -134.660537 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -499.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.308876 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -128.598 Base-Backbone interact. energy: -1.328 local terms energy: -148.044390 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.626 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -477.609296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.609296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862646 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -123.150 Base-Backbone interact. energy: 1.982 local terms energy: -124.540713 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -503.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604230 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -149.590 Base-Backbone interact. energy: 2.671 local terms energy: -132.840768 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -42.129 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -591.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159447 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.007 local terms energy: -162.764183 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.838731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141541 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.002 local terms energy: -164.392445 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -586.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306171 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.038 local terms energy: -164.196632 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -570.874482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053106 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.016 local terms energy: -152.567039 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.356 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -567.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212663 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.303 local terms energy: -141.445432 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -564.064780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510514 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.002 local terms energy: -142.611014 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -50.499 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -510.819631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.819631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178015 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -137.950 Base-Backbone interact. energy: 1.463 local terms energy: -139.500050 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -488.252051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.354700 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -130.040 Base-Backbone interact. energy: 0.634 local terms energy: -131.894322 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -482.185135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.714021 (E_RNA) where: Base-Base interactions energy: -352.860 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.163 local terms energy: -130.691938 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -476.036942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214376 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -128.781 Base-Backbone interact. energy: 4.028 local terms energy: -134.518029 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.702 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: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.890139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277970 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.280 local terms energy: -169.780614 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589348 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.001 local terms energy: -165.913855 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.574 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: 278 Temperature: 1.000000 Total energy: -587.195056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610003 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.004 local terms energy: -167.216306 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.405 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -581.475762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681384 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.374813 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -566.757391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286540 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.001 local terms energy: -149.500771 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -563.781509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.781509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141406 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.003 local terms energy: -156.354162 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.338 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -511.313258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.313258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259490 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.949 local terms energy: -137.634082 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -503.174200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152579 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -133.417 Base-Backbone interact. energy: 2.262 local terms energy: -136.274228 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -39.426 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -504.416803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.416803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519570 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -138.394 Base-Backbone interact. energy: 1.210 local terms energy: -130.470595 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -476.157912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.873964 (E_RNA) where: Base-Base interactions energy: -344.982 where: short stacking energy: -124.813 Base-Backbone interact. energy: -1.073 local terms energy: -131.819069 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -597.381711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603861 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.241 local terms energy: -167.144443 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -594.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318632 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.001 local terms energy: -163.602857 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.762 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578592 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -164.778344 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.331 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -571.350180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721381 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.044 local terms energy: -150.109351 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106799 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.282 local terms energy: -153.943761 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.995690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.226058 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.046 local terms energy: -152.582812 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.864 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -513.189658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722720 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.428 local terms energy: -141.885683 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -38.323 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -511.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512162 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -143.581 Base-Backbone interact. energy: 0.125 local terms energy: -130.470271 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -36.400 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -493.606011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.033843 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -130.962 Base-Backbone interact. energy: 0.067 local terms energy: -128.598473 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.487 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -473.504593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277208 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -127.337 Base-Backbone interact. energy: 1.429 local terms energy: -127.410494 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -598.124385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365799 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.043 local terms energy: -173.433856 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -53.329 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: 280 Temperature: 0.950000 Total energy: -594.202736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582262 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.001 local terms energy: -175.330002 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -588.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718010 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.122 local terms energy: -162.035162 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.129953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386417 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.001 local terms energy: -157.714247 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -562.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925730 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.005 local terms energy: -146.593170 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -566.861622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026765 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.347003 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.134 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -504.216410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284322 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -134.230 Base-Backbone interact. energy: 0.221 local terms energy: -130.864568 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -508.816015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083766 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.447 local terms energy: -138.404993 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -495.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087606 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -121.962 Base-Backbone interact. energy: -1.886 local terms energy: -137.475241 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -447.170826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.170826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.947103 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.177 local terms energy: -120.946068 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -599.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090486 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.000 local terms energy: -166.961574 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302281 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.197 local terms energy: -162.071751 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -588.751885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442423 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.135 local terms energy: -167.609975 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.432 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -590.032220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390102 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.005 local terms energy: -167.041012 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -52.312 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -567.967412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334137 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.004 local terms energy: -156.596093 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -519.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546118 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.740 local terms energy: -144.163798 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -558.835232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662471 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.009 local terms energy: -153.703738 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.063 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -510.665522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.665522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642750 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -136.983 Base-Backbone interact. energy: -2.326 local terms energy: -142.571707 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -42.641 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -492.489482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.431572 (E_RNA) where: Base-Base interactions energy: -373.511 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.691 local terms energy: -119.229327 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -448.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.912628 (E_RNA) where: Base-Base interactions energy: -328.684 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.033 local terms energy: -124.195831 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.387 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -599.846100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009654 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.000 local terms energy: -162.646180 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.703 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -592.000653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115114 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.280 local terms energy: -159.454516 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.183250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735028 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.296 local terms energy: -161.394515 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -576.809636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168465 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.004 local terms energy: -156.557886 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -564.699390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898109 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.010 local terms energy: -151.046929 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.990 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -517.399497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538312 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -138.919 Base-Backbone interact. energy: 0.133 local terms energy: -140.207708 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -543.262576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055708 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.004 local terms energy: -142.341802 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.212 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -493.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.709711 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -127.566 Base-Backbone interact. energy: 3.374 local terms energy: -123.689392 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -38.139 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -487.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769147 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -128.692 Base-Backbone interact. energy: -1.627 local terms energy: -138.101331 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -407.203091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.203091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.897109 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -116.444 Base-Backbone interact. energy: 0.218 local terms energy: -120.601114 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 7.694 (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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.503177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533934 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -172.077198 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -590.157657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327721 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.000 local terms energy: -164.827478 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -581.839416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093918 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.003 local terms energy: -164.182668 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -570.256465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791267 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.054 local terms energy: -155.276588 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -572.231277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387793 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.002 local terms energy: -157.479701 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -560.194055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353891 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.003 local terms energy: -146.482769 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -518.735133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.179131 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -135.479 Base-Backbone interact. energy: 1.818 local terms energy: -143.945098 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -42.886 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -487.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523475 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.175 local terms energy: -122.434587 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.282 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -508.570599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177103 (E_RNA) where: Base-Base interactions energy: -378.173 where: short stacking energy: -137.344 Base-Backbone interact. energy: -1.130 local terms energy: -129.873481 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.465 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: 283 Temperature: 1.350000 Total energy: -429.501073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.501073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987651 (E_RNA) where: Base-Base interactions energy: -307.831 where: short stacking energy: -107.771 Base-Backbone interact. energy: 1.789 local terms energy: -124.945685 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -600.598215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631511 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.000 local terms energy: -172.611349 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -586.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728093 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.198 local terms energy: -170.227158 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -50.691 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -578.002493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249121 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.058 local terms energy: -152.645584 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.629 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -573.316265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572597 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.977940 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.470 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -561.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784970 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.016 local terms energy: -138.986848 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -565.148684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684796 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.042 local terms energy: -150.013927 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.319 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -517.892671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.423551 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -142.975 Base-Backbone interact. energy: 3.080 local terms energy: -134.631055 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -42.587 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -490.416473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328193 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.650 local terms energy: -119.161716 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -494.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.140698 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -137.535 Base-Backbone interact. energy: 1.417 local terms energy: -129.367892 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -430.549632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.549632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.732870 (E_RNA) where: Base-Base interactions energy: -319.390 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.599 local terms energy: -113.613190 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 2.183 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.108862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356433 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.001 local terms energy: -168.014120 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -53.020 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -573.416082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584675 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.016 local terms energy: -155.188661 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.651 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.731773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098458 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.165 local terms energy: -170.270365 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -578.254527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530588 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.004 local terms energy: -156.107585 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -563.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609173 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.000 local terms energy: -148.628601 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -566.884779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212204 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -151.931935 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.423 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: 285 Temperature: 1.200000 Total energy: -527.206919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907211 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -138.405 Base-Backbone interact. energy: 2.293 local terms energy: -137.455411 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -501.249281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859992 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -141.122 Base-Backbone interact. energy: 0.511 local terms energy: -119.003350 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -507.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181826 (E_RNA) where: Base-Base interactions energy: -368.921 where: short stacking energy: -128.639 Base-Backbone interact. energy: -1.449 local terms energy: -137.812507 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.148 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: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -452.191374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.191374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.837427 (E_RNA) where: Base-Base interactions energy: -335.858 where: short stacking energy: -114.266 Base-Backbone interact. energy: 1.197 local terms energy: -122.078957 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -602.840353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029526 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.000 local terms energy: -171.384413 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.755 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: 286 Temperature: 0.950000 Total energy: -587.442634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926937 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.033 local terms energy: -164.890157 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -574.025396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379326 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.004 local terms energy: -151.989733 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -580.848761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153788 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -151.581076 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -560.606788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894952 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -141.491472 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.254591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730543 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.002 local terms energy: -148.565238 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -509.445139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561918 (E_RNA) where: Base-Base interactions energy: -377.941 where: short stacking energy: -137.070 Base-Backbone interact. energy: 0.172 local terms energy: -131.793479 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.849 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -501.214670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189162 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.871 local terms energy: -125.885761 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -479.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.208958 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -123.731 Base-Backbone interact. energy: 0.737 local terms energy: -117.357411 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -36.278 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -443.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.394913 (E_RNA) where: Base-Base interactions energy: -332.242 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.851 local terms energy: -122.302125 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 11.459 (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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -596.774165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000621 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.041 local terms energy: -163.745704 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -588.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187909 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.042 local terms energy: -155.057567 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -584.990687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848207 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.007 local terms energy: -160.557128 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -51.970 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -576.431332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.431332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182817 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.007 local terms energy: -153.591746 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.481 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -570.434511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073155 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.334 local terms energy: -158.733601 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -559.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769897 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.003 local terms energy: -148.714141 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -47.449 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -509.320782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.109437 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -133.969 Base-Backbone interact. energy: 1.992 local terms energy: -134.878343 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -504.257133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.619343 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -135.878 Base-Backbone interact. energy: -0.934 local terms energy: -125.191658 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -503.834592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.834592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420386 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.100 local terms energy: -136.786727 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.449 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: 287 Temperature: 1.350000 Total energy: -485.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539153 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.105 local terms energy: -123.511508 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392858 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.652444 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -588.051166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429887 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.000 local terms energy: -154.339091 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.885 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.371986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722909 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.003 local terms energy: -158.486346 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287945 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.046 local terms energy: -162.785203 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -51.706 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -571.255124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462785 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.293 local terms energy: -148.661664 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -556.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369809 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -159.815 Base-Backbone interact. energy: -1.442 local terms energy: -145.988975 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -522.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.609049 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.760 local terms energy: -143.823011 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -506.964917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.049983 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -133.121 Base-Backbone interact. energy: 5.604 local terms energy: -135.545688 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.459 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -492.554786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.554786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863232 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -143.654 Base-Backbone interact. energy: -1.182 local terms energy: -128.620517 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -492.601600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819287 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.001 local terms energy: -117.233091 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.999586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294741 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.132267 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -597.261953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404022 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.000 local terms energy: -159.358720 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.618 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -578.858407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307311 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.016 local terms energy: -162.390352 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -579.050770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549572 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.005 local terms energy: -159.091996 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524762 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.001 local terms energy: -157.166652 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -564.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863829 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.003 local terms energy: -153.538775 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -521.025581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778153 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.789 local terms energy: -139.084866 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -494.282346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273480 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -134.990 Base-Backbone interact. energy: 1.006 local terms energy: -138.115761 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -489.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.218892 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.623 local terms energy: -127.913219 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -517.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240745 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.001 local terms energy: -138.845490 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -592.231922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757362 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.000 local terms energy: -163.446721 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.627 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -588.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793729 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.211 local terms energy: -163.457933 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -52.240 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -583.376241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952630 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.296852 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.923 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -574.720019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189907 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.018 local terms energy: -154.807197 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -568.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184004 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.242 local terms energy: -160.561281 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325408 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.004 local terms energy: -156.280043 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -517.694568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.694568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430643 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -141.301 Base-Backbone interact. energy: -1.650 local terms energy: -137.864319 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -39.371 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -499.160741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.160741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160643 (E_RNA) where: Base-Base interactions energy: -366.788 where: short stacking energy: -132.560 Base-Backbone interact. energy: -1.366 local terms energy: -133.108257 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -494.394895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383117 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -137.202 Base-Backbone interact. energy: 4.750 local terms energy: -127.392435 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -509.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082624 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.006 local terms energy: -125.348103 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -43.755 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.987639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561528 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.002 local terms energy: -166.687025 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.619 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -590.996291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.996291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127203 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -161.527872 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -53.207 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -584.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247679 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.003 local terms energy: -155.238429 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.279 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -575.639928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841410 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.004 local terms energy: -157.354848 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -564.856464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006657 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.006 local terms energy: -140.577478 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -518.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.614056 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -146.934 Base-Backbone interact. energy: 1.163 local terms energy: -128.651146 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.838 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -560.785693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520582 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.942622 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.815 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -513.458652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485986 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.710 local terms energy: -138.836193 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -488.688360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900551 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -128.266 Base-Backbone interact. energy: 0.636 local terms energy: -122.549829 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -521.428702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.428702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792186 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.527 local terms energy: -138.741188 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -599.498886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590738 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.901830 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.455912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571485 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.001 local terms energy: -166.119200 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -585.877452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278796 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.002 local terms energy: -159.162486 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.912 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.881892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120391 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.001 local terms energy: -152.098832 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -576.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811658 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.366803 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -523.944668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353074 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -141.572 Base-Backbone interact. energy: 5.657 local terms energy: -135.875013 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -545.981352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201741 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.001 local terms energy: -149.595732 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -522.008783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712315 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.537 local terms energy: -131.453666 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.359 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -531.900238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.900238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897226 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.060 local terms energy: -134.741897 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -470.876759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.700807 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.834 local terms energy: -125.921375 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233039 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.001 local terms energy: -172.177856 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -580.246334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583929 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.002 local terms energy: -160.983491 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -585.797987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851609 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.000 local terms energy: -168.288880 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -571.611284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903893 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.200 local terms energy: -161.524942 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.430901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600144 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.156600 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -557.587958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967654 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -136.080171 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -507.875519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191374 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.422 local terms energy: -133.450497 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.706 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -554.785980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413427 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.633 local terms energy: -137.764286 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -499.073396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917328 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -144.356 Base-Backbone interact. energy: 1.298 local terms energy: -120.614079 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.400 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -465.940472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963268 (E_RNA) where: Base-Base interactions energy: -344.192 where: short stacking energy: -119.683 Base-Backbone interact. energy: 1.146 local terms energy: -124.917723 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -598.919400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111008 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -171.867236 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.421 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -588.028780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444964 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.056 local terms energy: -160.296359 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -578.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250424 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.014 local terms energy: -155.921604 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -569.429629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595264 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.001 local terms energy: -156.439069 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.052644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748517 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.015 local terms energy: -144.230157 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -554.056272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746011 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.212 local terms energy: -147.988954 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.259842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320667 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.273 local terms energy: -151.300838 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -517.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706152 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -139.843 Base-Backbone interact. energy: 3.863 local terms energy: -142.255839 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.374 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -491.518407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.518407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334158 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -129.094 Base-Backbone interact. energy: -2.226 local terms energy: -135.256808 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -486.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318778 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -131.882 Base-Backbone interact. energy: 5.012 local terms energy: -114.690998 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -600.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484047 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.001 local terms energy: -168.904498 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.534 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812984 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -161.214156 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.235083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327599 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.000 local terms energy: -158.789389 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -570.097416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321652 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.166 local terms energy: -154.053492 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -562.860791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182141 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.106954 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.258 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -558.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180872 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.008 local terms energy: -151.087161 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -546.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907419 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.212 local terms energy: -132.765872 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -522.894035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689379 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -146.582 Base-Backbone interact. energy: 0.932 local terms energy: -123.756585 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -481.254862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461909 (E_RNA) where: Base-Base interactions energy: -349.409 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.235 local terms energy: -134.110700 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -480.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018324 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -133.110 Base-Backbone interact. energy: -1.839 local terms energy: -122.223812 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095486 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -162.976615 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -589.933251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099571 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.486 local terms energy: -161.628356 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -580.380616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626195 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.075 local terms energy: -160.755493 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.432 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -580.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395647 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.002 local terms energy: -146.932584 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -572.214638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467193 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.007 local terms energy: -154.413549 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -561.079185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.079185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.266924 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.157 local terms energy: -142.219234 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -545.711677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255642 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.009 local terms energy: -143.763998 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -511.335476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075924 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.186 local terms energy: -127.067226 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -488.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815964 (E_RNA) where: Base-Base interactions energy: -354.359 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.182 local terms energy: -135.274052 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -40.181 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -485.884397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110819 (E_RNA) where: Base-Base interactions energy: -350.721 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.503 local terms energy: -136.886123 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -598.747147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895369 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.000 local terms energy: -164.377269 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -589.457300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855962 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.016918 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -576.105023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424569 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.118522 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.640 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -576.950822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291135 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.004 local terms energy: -161.813281 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -572.893858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158187 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -155.644394 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -567.450517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873653 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.159 local terms energy: -144.301678 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.939 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -547.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169562 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.001 local terms energy: -154.618964 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -487.217430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.217430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082027 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.489 local terms energy: -122.769941 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -495.582893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.582893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619138 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.447 local terms energy: -114.617647 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -485.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062004 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -136.466 Base-Backbone interact. energy: 2.503 local terms energy: -123.484581 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.825 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -596.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611996 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.549325 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -586.918494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200564 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -157.102249 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -578.127134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582400 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.062 local terms energy: -159.335315 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -576.437566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.651671 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.004 local terms energy: -156.400431 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -562.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925766 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.000 local terms energy: -152.902297 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.342 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846433 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.000 local terms energy: -146.766822 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -555.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886739 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.006 local terms energy: -139.707553 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -488.005480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048993 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -128.299 Base-Backbone interact. energy: 3.697 local terms energy: -134.725430 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -486.241875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427821 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -125.404 Base-Backbone interact. energy: 2.187 local terms energy: -124.725141 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -500.668981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946183 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -131.334 Base-Backbone interact. energy: 2.345 local terms energy: -129.031799 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -37.576 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.283349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642220 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.007 local terms energy: -165.088650 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -590.815418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174964 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -165.567702 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -584.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012654 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.003 local terms energy: -160.269470 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -582.303477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462638 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.009 local terms energy: -157.597462 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -569.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074185 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.041 local terms energy: -154.530466 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -556.941814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245671 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.126 local terms energy: -153.036708 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -46.176 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -548.801327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.978771 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.003 local terms energy: -138.925055 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.277 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -512.378360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.378360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022029 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -136.979 Base-Backbone interact. energy: -1.131 local terms energy: -137.184807 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -34.514 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -490.421537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358558 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -137.293 Base-Backbone interact. energy: 0.325 local terms energy: -135.322690 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661949 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.665 local terms energy: -126.140548 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 2.346 (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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -589.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664023 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.122 local terms energy: -165.348187 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.352 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -587.565126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.565126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741478 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.244 local terms energy: -163.627292 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.294344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596757 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.424639 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.402 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -571.854050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196020 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.003 local terms energy: -153.323018 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -583.201156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381544 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.239 local terms energy: -162.256538 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -558.278563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.620440 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.326 local terms energy: -144.911523 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.350776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569398 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -141.654563 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -496.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161810 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.025 local terms energy: -125.084096 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -499.303310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345180 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -136.114 Base-Backbone interact. energy: -1.465 local terms energy: -131.728736 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -40.272 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -479.564572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.564572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789716 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.455 local terms energy: -136.463139 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -594.861392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153319 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -169.489442 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -581.551248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963839 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.124 local terms energy: -153.666009 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.794887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911400 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.002 local terms energy: -156.782462 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226867 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.002 local terms energy: -160.838303 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.496 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -570.715718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992019 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.594982 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -561.403032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641587 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.002 local terms energy: -152.337831 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -553.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865108 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.239 local terms energy: -155.238289 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -507.727006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.727006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.053070 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -143.338 Base-Backbone interact. energy: -1.223 local terms energy: -121.841775 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -498.447356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315940 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -127.535 Base-Backbone interact. energy: 0.123 local terms energy: -132.791782 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -480.848194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288091 (E_RNA) where: Base-Base interactions energy: -346.892 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.529 local terms energy: -137.412636 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -594.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757067 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.000 local terms energy: -165.304211 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -586.040718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322786 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.022 local terms energy: -164.795206 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.282 (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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -578.536886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542763 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.471 local terms energy: -164.313639 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -582.919109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202083 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.193376 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.047 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -568.551127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.869620 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -144.973128 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -48.360 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822592 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -148.442445 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -515.417256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231878 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.834 local terms energy: -138.808423 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.852734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003826 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.001 local terms energy: -139.714455 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -490.332953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.332953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281757 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -135.778 Base-Backbone interact. energy: 0.015 local terms energy: -125.782352 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -479.429494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.429494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693439 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -124.054 Base-Backbone interact. energy: 1.365 local terms energy: -119.401827 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -590.038506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351192 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.084 local terms energy: -155.588303 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808229 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.211 local terms energy: -156.465912 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -585.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804377 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.302 local terms energy: -158.028277 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -563.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875672 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.001 local terms energy: -146.031576 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -569.234797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464649 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.945308 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -573.254243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846325 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.449446 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -507.376941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307021 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -144.193 Base-Backbone interact. energy: 8.765 local terms energy: -130.139233 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -500.232845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.232845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788034 (E_RNA) where: Base-Base interactions energy: -363.350 where: short stacking energy: -136.759 Base-Backbone interact. energy: 0.547 local terms energy: -139.005135 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.555 (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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -547.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.374456 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.005 local terms energy: -141.060641 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -48.684 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -490.937491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.937491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520550 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -121.860 Base-Backbone interact. energy: -1.891 local terms energy: -125.482919 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -585.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553214 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.452 local terms energy: -159.853954 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -592.067360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418865 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.501991 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.394 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.738205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193610 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.045 local terms energy: -166.151921 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -48.453 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -566.183504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637381 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.043 local terms energy: -151.823112 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -576.265327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608150 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.769267 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.917 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -554.077062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580604 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.011 local terms energy: -151.267727 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -515.410690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.298400 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -140.649 Base-Backbone interact. energy: 3.400 local terms energy: -139.138388 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -485.097857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.097857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.154328 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.410 local terms energy: -134.339219 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -39.016 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -544.029657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979901 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.126 local terms energy: -142.487266 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.119 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -495.942640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663515 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -140.990 Base-Backbone interact. energy: 1.875 local terms energy: -111.555143 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.523 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -589.101071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157414 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.550095 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.496228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741936 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.575 local terms energy: -162.137352 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.041 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -585.584965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.584965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442825 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.001 local terms energy: -159.896125 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -574.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581881 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.007 local terms energy: -159.936573 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -560.744131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802874 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.229 local terms energy: -148.791250 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -47.771 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -563.980939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342124 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.002 local terms energy: -152.132507 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -523.848980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.848980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.452103 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.083 local terms energy: -144.362890 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.853 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -556.563223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703077 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.002 local terms energy: -141.993335 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.646 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -492.109042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.355554 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.021 local terms energy: -132.817462 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -474.777939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.777939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.380823 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -127.865 Base-Backbone interact. energy: 3.841 local terms energy: -122.213868 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -596.204675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399967 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.042 local terms energy: -162.564706 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.782 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -585.113299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200570 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.126 local terms energy: -161.542036 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.940 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -575.029287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787463 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -155.197671 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.835559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170468 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.002 local terms energy: -158.765499 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797892 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.005 local terms energy: -152.712528 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -49.699 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -560.269410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452878 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.049 local terms energy: -150.245306 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.940 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -565.769221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939337 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.003 local terms energy: -157.884743 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.316 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -501.745372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.745372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849202 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -135.173 Base-Backbone interact. energy: -1.468 local terms energy: -140.766161 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.104 (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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -497.565839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034155 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -135.187 Base-Backbone interact. energy: 0.199 local terms energy: -135.321655 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 2.468 (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: 306 Temperature: 1.350000 Total energy: -479.383472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.383472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.857925 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.194 local terms energy: -133.463111 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -41.174 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737786 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -166.854690 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.699 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -581.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091616 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.002 local terms energy: -163.356506 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -588.932079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203116 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.042 local terms energy: -162.497309 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.757 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -572.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587113 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.451235 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -564.879894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052659 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.004 local terms energy: -134.239234 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -557.739227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941827 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.002 local terms energy: -141.903946 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.181442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345020 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.122 local terms energy: -148.128527 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -498.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652701 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.950 local terms energy: -118.793233 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -493.756751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.870594 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.018 local terms energy: -133.718287 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -477.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161600 (E_RNA) where: Base-Base interactions energy: -347.612 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.211 local terms energy: -132.338854 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.551 (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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120204 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -160.588046 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.795 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -590.569173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680615 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.163 local terms energy: -161.878704 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -582.562647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955318 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.925423 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -578.464820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024203 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.530 local terms energy: -163.510360 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.121 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: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -570.640059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978420 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.002 local terms energy: -153.508146 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.263 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -566.924953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369107 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.768679 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.222 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133192 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.001 local terms energy: -148.198932 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -530.833341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272695 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -141.076 Base-Backbone interact. energy: -1.441 local terms energy: -138.493946 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -488.871133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.770707 (E_RNA) where: Base-Base interactions energy: -362.746 where: short stacking energy: -132.697 Base-Backbone interact. energy: 1.181 local terms energy: -128.204960 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -478.998346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.533539 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -130.317 Base-Backbone interact. energy: -1.128 local terms energy: -126.028922 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -595.728044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043302 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -163.512020 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -586.417633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828344 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.001 local terms energy: -164.679508 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -580.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125320 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.008 local terms energy: -159.640371 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -581.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649900 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.784039 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -572.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600137 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.165 local terms energy: -156.013734 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -564.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659469 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.045 local terms energy: -151.158234 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.630 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -549.544995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890603 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.001 local terms energy: -141.926559 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.295 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -484.786515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.786515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.856170 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -125.932 Base-Backbone interact. energy: 3.861 local terms energy: -128.721016 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -489.682108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.682108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.293432 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -138.391 Base-Backbone interact. energy: 1.803 local terms energy: -117.575431 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -5.446 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.778 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -483.877733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.487062 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -132.705 Base-Backbone interact. energy: 6.850 local terms energy: -124.454004 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.673602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845142 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.000 local terms energy: -165.807734 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.329 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -583.617527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083685 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.240 local terms energy: -164.010646 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -583.128437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158095 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.301715 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.940846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324573 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.002 local terms energy: -165.401834 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213979 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.007 local terms energy: -149.856477 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.621 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: 310 Temperature: 1.150000 Total energy: -563.418489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452366 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.000 local terms energy: -158.968727 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.144 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -563.432274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647099 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.000 local terms energy: -146.723106 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.307 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -493.964376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.605294 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.007 local terms energy: -134.790350 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -506.029827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.255760 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.679 local terms energy: -121.584642 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -462.066094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.066094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.535016 (E_RNA) where: Base-Base interactions energy: -344.470 where: short stacking energy: -119.557 Base-Backbone interact. energy: 0.442 local terms energy: -119.750449 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -602.690294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838164 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.002 local terms energy: -168.578536 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -588.048574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623138 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.078 local terms energy: -155.602127 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.155 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -591.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105113 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -164.228814 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -569.997816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164682 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.060 local terms energy: -157.817650 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -51.703 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -564.769938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054758 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.007 local terms energy: -145.425414 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.424 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -580.053314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268501 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -158.826849 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -560.787488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302477 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.659713 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -490.177515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.040345 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -135.355 Base-Backbone interact. energy: -1.143 local terms energy: -130.455412 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -503.627732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.627732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206969 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.451 local terms energy: -128.296577 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -445.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.243729 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -116.335 Base-Backbone interact. energy: 1.467 local terms energy: -109.970601 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.131971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312201 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.909838 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.045 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: 312 Temperature: 0.950000 Total energy: -589.940971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093228 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.003 local terms energy: -163.537733 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -580.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177472 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -158.463 Base-Backbone interact. energy: 0.075 local terms energy: -159.889502 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858848 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.397 local terms energy: -153.680940 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.791 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -570.402644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881021 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.244 local terms energy: -151.616566 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -565.159637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443290 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.157 local terms energy: -154.155841 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -50.066 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: 312 Temperature: 1.200000 Total energy: -567.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809236 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.017 local terms energy: -151.395828 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.984569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.674547 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.044 local terms energy: -121.220088 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.620880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.620880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129717 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.951 local terms energy: -143.681171 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -41.827 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -460.039233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.039233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.095031 (E_RNA) where: Base-Base interactions energy: -348.922 where: short stacking energy: -113.083 Base-Backbone interact. energy: 0.005 local terms energy: -112.178229 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -596.482450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597705 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.005 local terms energy: -169.730889 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.751 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: 313 Temperature: 0.950000 Total energy: -588.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307972 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -165.078 Base-Backbone interact. energy: 0.499 local terms energy: -161.679178 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -582.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290485 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -155.860253 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.777938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947162 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.002 local terms energy: -151.018645 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.390 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.506753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647520 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.634 local terms energy: -160.654598 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -559.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579103 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -159.962 Base-Backbone interact. energy: 0.095 local terms energy: -142.180893 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -557.223913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784156 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.001 local terms energy: -153.861563 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.524 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.212817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.998082 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -137.155 Base-Backbone interact. energy: 1.971 local terms energy: -124.416140 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -497.780682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.780682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.592728 (E_RNA) where: Base-Base interactions energy: -366.678 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.465 local terms energy: -131.941232 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -465.540927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.540927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.167506 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -124.496 Base-Backbone interact. energy: -0.317 local terms energy: -124.004955 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -591.897677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191562 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.255 local terms energy: -168.406038 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -48.497 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: 314 Temperature: 0.950000 Total energy: -589.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684615 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.000 local terms energy: -163.332754 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -590.965781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237130 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.002 local terms energy: -166.083863 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -50.695 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -577.376868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770569 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.074811 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.546 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.389766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662875 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.001 local terms energy: -159.358029 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.611807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050320 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.000 local terms energy: -150.484796 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -45.763 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -552.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981118 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.651 local terms energy: -146.173932 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.716 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: 314 Temperature: 1.250000 Total energy: -512.094790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569715 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.269 local terms energy: -134.137677 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -485.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.850613 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.854 local terms energy: -132.571856 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -481.900916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.900916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.349526 (E_RNA) where: Base-Base interactions energy: -354.063 where: short stacking energy: -133.140 Base-Backbone interact. energy: 1.296 local terms energy: -133.353714 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -588.957483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223890 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.007 local terms energy: -162.688166 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.918 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.779846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949377 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -175.470529 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -589.469755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898780 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.509042 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.293629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403556 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.065714 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.964933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277762 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.001 local terms energy: -149.948430 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -557.941348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362796 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.052 local terms energy: -146.534975 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.979 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -562.082872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301346 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.805305 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -500.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.475246 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -132.956 Base-Backbone interact. energy: 2.704 local terms energy: -131.361988 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.723 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -493.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302254 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -123.395 Base-Backbone interact. energy: -1.508 local terms energy: -141.406317 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -469.204768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.204768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358232 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -123.926 Base-Backbone interact. energy: 0.104 local terms energy: -128.148201 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -586.524467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717655 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.003 local terms energy: -162.457074 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -591.775621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.775621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868841 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -154.987854 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.241258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399607 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.021 local terms energy: -159.570569 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.660768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913841 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.000 local terms energy: -159.599016 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -571.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752347 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.003 local terms energy: -154.975939 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.898 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -550.709704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920842 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -142.718481 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.122 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -554.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735319 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.771597 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -505.389275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.389275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203872 (E_RNA) where: Base-Base interactions energy: -382.074 where: short stacking energy: -140.224 Base-Backbone interact. energy: 2.072 local terms energy: -127.854551 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -477.060134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.847286 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.131 local terms energy: -120.296979 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -482.324200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.324200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693584 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -131.632 Base-Backbone interact. energy: 3.555 local terms energy: -132.077330 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -591.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355855 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.033 local terms energy: -160.088058 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -588.101749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401693 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.137489 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.575022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709745 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -167.420 Base-Backbone interact. energy: 0.594 local terms energy: -164.041873 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.165470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741098 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.042 local terms energy: -156.240415 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -51.440 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -577.996459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324240 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.293 local terms energy: -165.363833 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -549.604047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885476 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.003 local terms energy: -144.403041 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -540.267481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536658 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.002 local terms energy: -138.613031 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -508.162449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028294 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.106 local terms energy: -139.327586 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.088 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -463.050944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139400 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -125.213 Base-Backbone interact. energy: 1.100 local terms energy: -123.247516 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -490.963195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.963195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500301 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.462 local terms energy: -124.399755 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -591.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865314 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.019 local terms energy: -163.535159 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -47.812 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: 318 Temperature: 0.950000 Total energy: -588.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469874 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -164.761 Base-Backbone interact. energy: 1.622 local terms energy: -154.305945 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.343 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -592.239561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557660 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.538951 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -51.267 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: 318 Temperature: 1.050000 Total energy: -572.860886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265168 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.014 local terms energy: -154.761481 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -566.940400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247755 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.005 local terms energy: -144.458378 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.874 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -554.316958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831569 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.166 local terms energy: -148.430905 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.566 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -546.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833551 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.025 local terms energy: -134.065089 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -500.127774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.127774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906315 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -144.710 Base-Backbone interact. energy: 0.490 local terms energy: -116.093297 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -37.614 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -501.564203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717673 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -127.846 Base-Backbone interact. energy: -1.497 local terms energy: -130.081218 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.120 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -482.125219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.890627 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -131.312 Base-Backbone interact. energy: 0.365 local terms energy: -136.726062 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.447 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -588.929736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328945 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.125 local terms energy: -163.924359 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.240 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.168571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311571 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.002 local terms energy: -167.294725 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -578.821518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088737 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.158 local terms energy: -155.218820 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -573.471207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709719 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.053 local terms energy: -142.738622 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -569.131401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812946 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -157.145866 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.755 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: 319 Temperature: 1.150000 Total energy: -560.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144529 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.211 local terms energy: -155.358621 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.864 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -539.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725119 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.001 local terms energy: -152.440756 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.448702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.534750 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -136.726 Base-Backbone interact. energy: -1.512 local terms energy: -140.682561 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -499.340190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676576 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -131.159 Base-Backbone interact. energy: 2.158 local terms energy: -135.055967 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -480.137900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381121 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -127.059 Base-Backbone interact. energy: 2.754 local terms energy: -128.529034 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -595.357569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791105 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.123 local terms energy: -166.228388 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -52.646 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -586.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576049 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.000 local terms energy: -151.889326 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -583.632060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872998 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.952119 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -578.220588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333000 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.000 local terms energy: -160.418872 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -566.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707696 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.003 local terms energy: -155.460422 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.158 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -557.523676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939422 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.001 local terms energy: -143.774148 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.179 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -520.508066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103353 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -140.856 Base-Backbone interact. energy: 5.668 local terms energy: -133.587538 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -552.286492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737716 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.004 local terms energy: -146.337087 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.644 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -502.294882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.524337 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -127.539 Base-Backbone interact. energy: -1.192 local terms energy: -135.121932 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -488.134045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.650344 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.295 local terms energy: -124.401682 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.800026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884233 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.239 local terms energy: -167.129564 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -586.390874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546575 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.001 local terms energy: -166.792077 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -597.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226051 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.000 local terms energy: -167.965814 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541866 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.025396 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770575 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.657798 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -569.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206949 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.012 local terms energy: -141.795858 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -48.363 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -520.079933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.677902 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.655 local terms energy: -141.879903 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -552.403787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602260 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.001 local terms energy: -139.807335 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -504.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481899 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -142.334 Base-Backbone interact. energy: 2.262 local terms energy: -126.055000 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -483.994529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.994529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058406 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -130.809 Base-Backbone interact. energy: 0.357 local terms energy: -126.425235 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.968793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194664 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.002 local terms energy: -166.883163 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.981173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251859 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.000 local terms energy: -158.290465 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -576.379210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938707 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.122 local terms energy: -161.032109 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -583.053157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163547 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.002 local terms energy: -162.851395 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -564.206023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647190 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.141 local terms energy: -149.603895 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -570.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382525 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.000 local terms energy: -155.492647 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.066447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775037 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.140 local terms energy: -151.230801 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -512.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393942 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.213 local terms energy: -135.907282 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -39.715 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -487.311181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552651 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -134.167 Base-Backbone interact. energy: 3.399 local terms energy: -124.198423 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.474837 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -132.128 Base-Backbone interact. energy: 1.055 local terms energy: -133.653354 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -35.277 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.548969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.548969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591092 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.124 local terms energy: -168.413896 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.253919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494770 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.000 local terms energy: -165.273014 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -577.264615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373780 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.006 local terms energy: -153.016547 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -580.066504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415323 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.124 local terms energy: -153.732694 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -567.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017130 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.003 local terms energy: -150.255746 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -560.157850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489741 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.173 local terms energy: -144.811110 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -46.403 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -565.264240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786254 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.123 local terms energy: -152.838876 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -490.847323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.847323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.727259 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.486 local terms energy: -132.836001 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -511.877558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760234 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.304 local terms energy: -141.816056 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -40.579 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -476.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823969 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.103 local terms energy: -106.840676 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -38.252 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -598.984981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233232 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.004 local terms energy: -171.941695 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513463 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.467217 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.974 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: 324 Temperature: 1.000000 Total energy: -585.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343212 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.413 local terms energy: -151.700104 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -568.972532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198813 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.218 local terms energy: -155.639252 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -564.793532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809450 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.001 local terms energy: -154.479412 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.503 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -581.404608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652952 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.002 local terms energy: -154.105064 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.698393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556034 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.000 local terms energy: -152.042280 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -50.737 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -480.536414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.624617 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.279 local terms energy: -119.884332 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -499.580389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302075 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -130.167 Base-Backbone interact. energy: 0.785 local terms energy: -137.410788 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -484.747063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.747063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094800 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -126.169 Base-Backbone interact. energy: 0.096 local terms energy: -116.032107 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -37.811 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -596.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911645 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.156 local terms energy: -161.653175 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -52.091 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: 325 Temperature: 0.950000 Total energy: -591.148675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311947 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.042 local terms energy: -153.232435 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.864136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309318 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.004 local terms energy: -158.259297 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.808 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -575.249890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763579 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.006 local terms energy: -153.141397 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.514 (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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -565.519955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801129 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.077 local terms energy: -147.910164 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.038 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.496834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991534 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.002 local terms energy: -147.058608 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.246 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.481135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752480 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.004 local terms energy: -149.427409 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -494.642962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.848448 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -138.502 Base-Backbone interact. energy: -1.252 local terms energy: -126.555353 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -474.463253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.463253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.016050 (E_RNA) where: Base-Base interactions energy: -348.895 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.394 local terms energy: -128.868883 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -476.279024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986705 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -126.360 Base-Backbone interact. energy: 2.539 local terms energy: -122.826822 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -593.657865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831198 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.280 local terms energy: -162.180414 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.955025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208688 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -169.242370 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -580.537010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883969 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.219008 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -569.247094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552997 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.007 local terms energy: -154.455237 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.128 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.766362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431881 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.004 local terms energy: -161.131554 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.455 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -556.294956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.294956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742686 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.125 local terms energy: -146.192289 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -552.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380902 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.448 local terms energy: -144.895613 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.053 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -502.491408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.824915 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -135.504 Base-Backbone interact. energy: 2.283 local terms energy: -142.324858 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -505.539783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.539783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698612 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -134.646 Base-Backbone interact. energy: 1.976 local terms energy: -136.572665 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -467.419659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301023 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -119.641 Base-Backbone interact. energy: -0.088 local terms energy: -122.627430 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -597.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283477 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.005 local terms energy: -165.913874 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.686 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: 327 Temperature: 0.950000 Total energy: -587.232270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364683 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.276422 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -582.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681149 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.044 local terms energy: -157.473282 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -586.163107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328464 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.000 local terms energy: -159.834620 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -559.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546191 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.158 local terms energy: -148.983871 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737977 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.212 local terms energy: -147.919433 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -50.915 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.425449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624460 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.125 local terms energy: -146.240354 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -505.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347471 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.112 local terms energy: -141.102306 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.780 (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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -484.293987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.293987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889430 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -130.910 Base-Backbone interact. energy: 0.235 local terms energy: -124.779123 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -454.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643206 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -119.739 Base-Backbone interact. energy: 0.286 local terms energy: -122.324057 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -593.129565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370827 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.239 local terms energy: -158.130107 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.669 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -589.619269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708767 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.042 local terms energy: -165.140062 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.767 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -581.517457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787053 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.096128 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.141 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -570.782348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126205 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.003 local terms energy: -160.127039 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -570.821852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238400 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.042 local terms energy: -160.241326 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.435 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -563.615170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123820 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.002 local terms energy: -146.489332 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -559.349764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736039 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -159.598 Base-Backbone interact. energy: -1.112 local terms energy: -146.973812 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -504.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.453881 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -130.781 Base-Backbone interact. energy: -1.887 local terms energy: -138.789228 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -497.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222019 (E_RNA) where: Base-Base interactions energy: -371.639 where: short stacking energy: -126.047 Base-Backbone interact. energy: 5.082 local terms energy: -131.665354 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -34.379 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -465.072386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.349449 (E_RNA) where: Base-Base interactions energy: -346.572 where: short stacking energy: -128.255 Base-Backbone interact. energy: 1.228 local terms energy: -122.088979 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -595.993634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096376 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.000 local terms energy: -164.957031 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -590.052500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266394 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -165.191073 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -582.885004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354013 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.002 local terms energy: -149.823244 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.317 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -573.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018743 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.448647 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.870227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453395 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.003 local terms energy: -165.729217 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -571.235766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451727 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.122 local terms energy: -155.430016 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.276 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -551.444727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613610 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.002 local terms energy: -151.921298 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.260 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -501.553914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028494 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.892 local terms energy: -131.345957 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -39.531 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -487.279605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755188 (E_RNA) where: Base-Base interactions energy: -353.366 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.390 local terms energy: -138.658352 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -478.087828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.087828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691422 (E_RNA) where: Base-Base interactions energy: -345.121 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.009 local terms energy: -135.561240 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -595.748492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954893 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.442 local terms energy: -161.673114 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.722 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -589.924584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025599 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.006 local terms energy: -161.329001 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -579.599657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900912 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.007 local terms energy: -159.461652 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -577.848301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061970 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.004 local terms energy: -152.457456 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -574.837162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096213 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.001 local terms energy: -157.417132 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621745 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.002 local terms energy: -155.152808 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983883 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.001 local terms energy: -149.670854 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -500.024772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.853708 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -130.312 Base-Backbone interact. energy: 2.091 local terms energy: -127.384650 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.723 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -495.601321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.601321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550912 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.361 local terms energy: -131.931683 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -451.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651725 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -131.064 Base-Backbone interact. energy: 1.904 local terms energy: -112.700196 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 5.769 (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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.592146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.880841 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.041 local terms energy: -172.792613 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -51.011 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -584.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605151 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.000 local terms energy: -160.751176 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -586.715100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304198 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.004 local terms energy: -166.895300 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -580.439900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736617 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.575 local terms energy: -154.064594 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.672335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787805 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.002 local terms energy: -149.471609 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -560.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181836 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -137.961783 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -555.373907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190821 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.001 local terms energy: -143.737727 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -493.077260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.291657 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -129.625 Base-Backbone interact. energy: 0.763 local terms energy: -136.565038 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -514.466695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307899 (E_RNA) where: Base-Base interactions energy: -371.937 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.005 local terms energy: -143.365982 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -455.530779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.008086 (E_RNA) where: Base-Base interactions energy: -339.842 where: short stacking energy: -124.189 Base-Backbone interact. energy: 2.754 local terms energy: -120.920155 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -594.258051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386390 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.000 local terms energy: -164.559149 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.713 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -589.777123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883211 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.632329 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -584.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696951 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.002 local terms energy: -164.219626 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -579.130270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237023 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.576 local terms energy: -154.649775 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.332113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996697 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.005 local terms energy: -158.518387 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.438 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.075875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470072 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.542 local terms energy: -155.453960 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -46.197 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -559.792812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294869 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -142.420566 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.062 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -499.707333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.707333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153365 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -129.324 Base-Backbone interact. energy: 1.386 local terms energy: -135.753988 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.801 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -498.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907612 (E_RNA) where: Base-Base interactions energy: -367.879 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.929 local terms energy: -130.100060 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -39.379 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -470.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332561 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -111.644 Base-Backbone interact. energy: 2.005 local terms energy: -132.958226 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.973 (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: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469981 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.006 local terms energy: -166.020838 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.709 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -587.605175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858858 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.014 local terms energy: -166.271433 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.038 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: 333 Temperature: 1.000000 Total energy: -584.223650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559917 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.041 local terms energy: -164.183060 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -578.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106372 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.043 local terms energy: -159.471587 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -571.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267338 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.000 local terms energy: -156.452668 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.890 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -568.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581000 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.568138 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254102 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.015 local terms energy: -151.912949 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -495.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327845 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -136.131 Base-Backbone interact. energy: 1.451 local terms energy: -129.218426 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -484.537021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032129 (E_RNA) where: Base-Base interactions energy: -360.007 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.218 local terms energy: -124.987043 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -464.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.582376 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -125.103 Base-Backbone interact. energy: -1.292 local terms energy: -123.370553 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -592.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492754 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.001 local terms energy: -163.649353 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.020 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: 334 Temperature: 0.950000 Total energy: -585.295529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552914 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.502397 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.663 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -579.604435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806654 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.003 local terms energy: -162.291213 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.380803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739495 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.575 local terms energy: -160.264566 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -583.682665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222841 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.001 local terms energy: -165.098441 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -581.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573356 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.302107 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -508.732528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.402249 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.720 local terms energy: -144.127944 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -549.631533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954208 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.173 local terms energy: -149.453132 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.186 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -484.999887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.447866 (E_RNA) where: Base-Base interactions energy: -350.919 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.733 local terms energy: -134.796180 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.021 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -456.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.777616 (E_RNA) where: Base-Base interactions energy: -336.284 where: short stacking energy: -121.921 Base-Backbone interact. energy: 1.539 local terms energy: -124.032994 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.687 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -594.196358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238278 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.003 local terms energy: -162.424558 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -591.521528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861497 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.218 local terms energy: -156.250187 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -46.511 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -566.095999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319462 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.003 local terms energy: -151.468805 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -579.209615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711689 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.000 local terms energy: -164.062082 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -575.401672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872855 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.004 local terms energy: -156.664647 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -566.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294072 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.002 local terms energy: -160.069841 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -507.179708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341610 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -129.223 Base-Backbone interact. energy: 3.025 local terms energy: -137.573393 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -547.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362091 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.000 local terms energy: -143.062815 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.895098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.895098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.792203 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -127.917 Base-Backbone interact. energy: -0.501 local terms energy: -109.184047 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -454.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.785201 (E_RNA) where: Base-Base interactions energy: -343.101 where: short stacking energy: -125.132 Base-Backbone interact. energy: 1.070 local terms energy: -117.257245 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -592.577590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696853 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.575 local terms energy: -160.358442 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.411 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -580.414056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508470 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.002 local terms energy: -152.587054 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -584.977017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125279 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.082 local terms energy: -153.951762 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.917 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: 336 Temperature: 1.050000 Total energy: -571.549885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739976 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.157 local terms energy: -152.341192 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -580.063443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767009 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -158.073588 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -566.448139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825490 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.000 local terms energy: -160.096162 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -52.427 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: 336 Temperature: 1.200000 Total energy: -566.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852741 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -154.160006 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.300 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -504.425377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.425377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.163571 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.557 local terms energy: -140.204560 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -444.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115442 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -127.449 Base-Backbone interact. energy: 3.152 local terms energy: -93.143602 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -31.676 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -466.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.654085 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.339 local terms energy: -117.246187 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -38.875 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: 337 Temperature: 0.900000 Total energy: -586.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484371 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.042 local terms energy: -153.714459 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -584.620799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785980 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.008 local terms energy: -163.644703 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -587.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800675 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -165.016646 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -52.340 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063708 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.007 local terms energy: -163.516179 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -563.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460176 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.415 local terms energy: -152.954286 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -47.774 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -559.324148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758261 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.001 local terms energy: -153.734737 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.434 (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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -550.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471074 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.593 local terms energy: -140.541650 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -476.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.099866 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -138.930 Base-Backbone interact. energy: 0.444 local terms energy: -117.800308 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -485.461126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346600 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -133.886 Base-Backbone interact. energy: 2.750 local terms energy: -127.537003 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -474.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748186 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -137.083 Base-Backbone interact. energy: 2.213 local terms energy: -122.112680 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -583.420415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806858 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -160.118671 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -576.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647082 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.001 local terms energy: -161.208298 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -583.555158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042291 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.134807 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433948 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.728252 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -568.505597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706748 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.002 local terms energy: -149.638406 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -552.317733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.317733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842990 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.006 local terms energy: -148.192091 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -551.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381737 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.003 local terms energy: -146.742508 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.410 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -485.875102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.875102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646285 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -136.649 Base-Backbone interact. energy: 0.573 local terms energy: -127.298679 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -475.797260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.164851 (E_RNA) where: Base-Base interactions energy: -359.408 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.689 local terms energy: -122.068273 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -472.089278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.089278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948227 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -128.508 Base-Backbone interact. energy: 0.137 local terms energy: -127.064201 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -584.632771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819782 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.000 local terms energy: -160.912608 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -586.368858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545970 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.456086 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -574.190709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573613 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.001 local terms energy: -155.771084 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -569.530881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757825 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.007 local terms energy: -154.978290 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -563.123062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423624 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.401 local terms energy: -151.184627 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.127734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821884 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.787 local terms energy: -161.133190 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -557.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294058 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.239 local terms energy: -137.854332 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -48.514 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -485.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.756632 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -125.623 Base-Backbone interact. energy: 0.107 local terms energy: -130.907126 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -39.096 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -463.298276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136732 (E_RNA) where: Base-Base interactions energy: -348.657 where: short stacking energy: -130.045 Base-Backbone interact. energy: 1.144 local terms energy: -119.624464 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -451.107283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.107283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.559749 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.674 local terms energy: -118.078770 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -596.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211125 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.000 local terms energy: -162.060598 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -578.042069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209962 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.000 local terms energy: -161.553959 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -585.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478531 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -160.266829 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.371 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -564.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060919 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.002 local terms energy: -149.964897 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -577.040602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500575 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -162.789 Base-Backbone interact. energy: 0.485 local terms energy: -159.020794 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -566.487706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605616 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.002 local terms energy: -148.961656 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -502.489130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.489130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192090 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -135.117 Base-Backbone interact. energy: 1.274 local terms energy: -137.064223 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -35.969 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -548.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483458 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.008 local terms energy: -143.639194 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -470.265779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.069361 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -119.326 Base-Backbone interact. energy: 2.112 local terms energy: -135.653440 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.479 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -440.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537840 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.478 local terms energy: -125.938892 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -597.254938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639753 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.360 local terms energy: -168.035220 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -586.633610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917220 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.305 local terms energy: -173.841553 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.612 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -583.136641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518608 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -159.576836 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.736 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: 341 Temperature: 1.050000 Total energy: -584.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905739 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.042 local terms energy: -156.571874 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.701898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861602 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.001 local terms energy: -155.267025 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.277 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -569.975680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320178 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.125 local terms energy: -163.664571 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.481 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -490.457459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.236427 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -132.844 Base-Backbone interact. energy: 1.438 local terms energy: -128.958469 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -548.202350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669947 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.003 local terms energy: -147.335665 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -486.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.779785 (E_RNA) where: Base-Base interactions energy: -358.155 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.250 local terms energy: -130.875288 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -408.219650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.896222 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.103 local terms energy: -116.747913 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -597.602650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924839 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.289 local terms energy: -168.462896 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.369 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: 342 Temperature: 0.950000 Total energy: -590.560109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735241 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -165.016076 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.219562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452644 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.001 local terms energy: -163.147270 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -571.384870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572960 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.362825 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.581791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873709 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.241 local terms energy: -160.734349 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.651 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -572.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839418 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -157.124 Base-Backbone interact. energy: 0.579 local terms energy: -150.465474 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -550.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283997 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.289 local terms energy: -144.174694 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -475.026703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.026703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.001358 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.577 local terms energy: -132.345785 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -488.069516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.069516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849780 (E_RNA) where: Base-Base interactions energy: -363.509 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.134 local terms energy: -128.474080 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -438.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.912484 (E_RNA) where: Base-Base interactions energy: -333.103 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.129 local terms energy: -110.680492 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.747050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100504 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.352417 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.962 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -590.176640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332988 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.488830 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -585.212251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574264 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.007 local terms energy: -167.173800 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -576.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919405 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.366 local terms energy: -155.194051 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.746 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -572.174729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637658 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.303138 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -563.259692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996984 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.199 local terms energy: -156.124806 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.652 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -546.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442953 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.034 local terms energy: -144.061836 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 1.058 (S_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: 343 Temperature: 1.250000 Total energy: -501.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587377 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.634 local terms energy: -131.094119 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -36.479 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -479.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941223 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.366 local terms energy: -131.953722 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -37.955 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -477.049109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276526 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.481 local terms energy: -124.970318 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.733747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843038 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.003 local terms energy: -158.987339 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -577.604284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.968291 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.241 local terms energy: -152.304375 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.991391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135552 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.580963 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -573.894616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145515 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.242 local terms energy: -160.577532 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -582.296534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871791 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -162.980217 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -567.615595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908711 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.167 local terms energy: -152.174015 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.495 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -548.888665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099997 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.004 local terms energy: -144.324410 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -495.018026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.018026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273117 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.688 local terms energy: -132.631129 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.935 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -475.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194098 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.042 local terms energy: -112.692917 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -462.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455191 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.470 local terms energy: -108.276526 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 2.427 (S_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: -600.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496792 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.043 local terms energy: -167.732312 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -586.582035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671195 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.253 local terms energy: -166.176671 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.765 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: 345 Temperature: 1.000000 Total energy: -580.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019454 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.857193 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.644 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -579.953004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059392 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.285 local terms energy: -149.422144 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -566.815777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213722 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.001 local terms energy: -146.753457 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -557.836405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229097 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.001 local terms energy: -144.381399 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -547.938597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562381 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.007 local terms energy: -138.080801 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.196 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -496.754818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.356537 (E_RNA) where: Base-Base interactions energy: -374.030 where: short stacking energy: -135.484 Base-Backbone interact. energy: 0.130 local terms energy: -125.678963 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -501.129911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215564 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -129.848 Base-Backbone interact. energy: -1.730 local terms energy: -141.746721 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.390 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -484.507465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.382037 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -131.144 Base-Backbone interact. energy: 2.183 local terms energy: -130.506645 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -600.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066703 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -172.308863 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -590.640330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888021 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.000 local terms energy: -159.767942 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -575.572988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948916 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.002 local terms energy: -157.272893 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -575.046452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397367 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.002 local terms energy: -156.224988 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.014 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -563.110915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426531 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.157 local terms energy: -153.909149 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -564.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576822 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.001 local terms energy: -155.498128 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.244 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -561.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964064 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.043 local terms energy: -158.272485 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -491.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.485228 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -137.997 Base-Backbone interact. energy: 0.820 local terms energy: -128.838757 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -37.832 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -502.536288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.499941 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.148 local terms energy: -136.300179 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -484.205254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481844 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.296 local terms energy: -120.814059 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -593.204204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609999 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.291 local terms energy: -168.414303 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -581.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016215 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.293 local terms energy: -161.076320 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -587.638771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902532 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -161.296633 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.969 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: 347 Temperature: 1.050000 Total energy: -568.932571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.932571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067568 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.575 local terms energy: -156.118016 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -562.866107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554279 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.149 local terms energy: -150.854384 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.105212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423145 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.015 local terms energy: -149.809580 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -565.832357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429160 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.000 local terms energy: -149.954027 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.356 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -502.339535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.025577 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -139.224 Base-Backbone interact. energy: 0.429 local terms energy: -126.585147 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -505.745553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.745553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907570 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -137.397 Base-Backbone interact. energy: 1.999 local terms energy: -130.495789 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -469.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.088333 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.054 local terms energy: -112.279596 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.908889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197226 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.003 local terms energy: -162.982459 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -590.484346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500663 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.000 local terms energy: -159.369443 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -580.073397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439745 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.002 local terms energy: -155.841504 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -582.996562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275141 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.041 local terms energy: -157.085640 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -565.473871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884594 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.059 local terms energy: -154.224896 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.743 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -567.139149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693707 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.605957 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -554.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459264 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.004 local terms energy: -139.812940 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -48.611 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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -510.527149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758634 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.027 local terms energy: -125.302366 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.751 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -480.275630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.275630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468061 (E_RNA) where: Base-Base interactions energy: -353.039 where: short stacking energy: -137.649 Base-Backbone interact. energy: 1.011 local terms energy: -130.440297 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -467.166060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.166060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.978922 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -139.054 Base-Backbone interact. energy: 0.441 local terms energy: -103.083590 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -594.376702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591634 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -166.321 Base-Backbone interact. energy: 0.238 local terms energy: -165.862256 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131306 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.012 local terms energy: -159.987115 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -583.770610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194762 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.000 local terms energy: -151.787660 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -566.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059363 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.001 local terms energy: -152.539039 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -572.629815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439259 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.239 local terms energy: -147.213092 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -574.718983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211068 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -151.267453 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.875 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.746738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312952 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.587 local terms energy: -146.208268 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -494.409101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.409101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373416 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -141.328 Base-Backbone interact. energy: 1.464 local terms energy: -130.643651 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -489.903438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244629 (E_RNA) where: Base-Base interactions energy: -371.838 where: short stacking energy: -127.858 Base-Backbone interact. energy: 1.195 local terms energy: -120.508226 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -474.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654397 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.345 local terms energy: -117.975333 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -597.482775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667786 (E_RNA) where: Base-Base interactions energy: -434.112 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.555494 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.842 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -579.244081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422191 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.005 local terms energy: -155.189277 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -580.507209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729784 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.002 local terms energy: -150.030545 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -569.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125608 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -162.180333 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.715 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: 350 Temperature: 1.100000 Total energy: -567.056499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394963 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.002 local terms energy: -156.965357 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.625 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -561.833450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157342 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.156 local terms energy: -142.630967 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -553.925066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336333 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.620 local terms energy: -148.839773 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -507.878246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613012 (E_RNA) where: Base-Base interactions energy: -364.160 where: short stacking energy: -142.063 Base-Backbone interact. energy: 3.089 local terms energy: -149.542511 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -481.682462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963081 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -130.250 Base-Backbone interact. energy: -1.595 local terms energy: -124.168604 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -485.077016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.077016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449929 (E_RNA) where: Base-Base interactions energy: -356.812 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.004 local terms energy: -131.951635 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -600.877347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921035 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.000 local terms energy: -167.708258 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -576.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768409 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.042 local terms energy: -156.869794 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -577.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867736 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.602 local terms energy: -165.418746 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -51.982 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: 351 Temperature: 1.050000 Total energy: -570.644835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210931 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.017 local terms energy: -151.467471 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -569.518773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637248 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.518 local terms energy: -141.928235 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -556.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290162 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.043 local terms energy: -150.762345 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.104 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -557.138887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488518 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.211 local terms energy: -141.885118 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -514.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017268 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -140.674 Base-Backbone interact. energy: 0.500 local terms energy: -139.737488 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.382 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -496.608167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.608167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.187221 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -139.734 Base-Backbone interact. energy: 0.653 local terms energy: -121.973268 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -481.057198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.648170 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.635 local terms energy: -116.230564 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -584.967529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074360 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -163.050862 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -584.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513800 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.000 local terms energy: -162.931773 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.906 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -587.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953344 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.575 local terms energy: -157.502108 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -565.385901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235338 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.004 local terms energy: -151.147890 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.170 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.962938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041924 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.000 local terms energy: -148.083977 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -561.482015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912583 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.281 local terms energy: -150.009400 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.513 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.863474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420988 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.001 local terms energy: -150.181600 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.363 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -498.120786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.120786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070584 (E_RNA) where: Base-Base interactions energy: -361.514 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.429 local terms energy: -139.127867 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -492.426319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131447 (E_RNA) where: Base-Base interactions energy: -356.441 where: short stacking energy: -128.089 Base-Backbone interact. energy: 3.538 local terms energy: -141.277476 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -461.909209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.909209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318567 (E_RNA) where: Base-Base interactions energy: -344.818 where: short stacking energy: -124.831 Base-Backbone interact. energy: 1.433 local terms energy: -120.933402 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -587.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427064 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.009 local terms energy: -152.496198 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -587.103712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270087 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.002 local terms energy: -152.795071 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -577.071005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328096 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.485802 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -569.855930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150720 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.536 local terms energy: -146.062813 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -557.564911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470167 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.002 local terms energy: -158.836701 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -559.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055446 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.045 local terms energy: -145.954584 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -47.203 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -560.214067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634268 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.008 local terms energy: -148.288623 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.503 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -500.665893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.665893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989097 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -138.406 Base-Backbone interact. energy: 0.478 local terms energy: -129.602562 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -492.189659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.189659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927647 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -135.469 Base-Backbone interact. energy: -1.267 local terms energy: -122.792117 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -456.085860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.085860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.875490 (E_RNA) where: Base-Base interactions energy: -341.295 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.414 local terms energy: -124.340539 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258584 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.000 local terms energy: -174.378449 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.349 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -586.716214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990959 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.591 local terms energy: -159.318162 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.532 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -575.646869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044333 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.006 local terms energy: -159.247768 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.766773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530323 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.023 local terms energy: -158.641620 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.710 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -560.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021131 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -145.997839 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -548.493368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017556 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.002 local terms energy: -149.323100 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -557.162423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656799 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.004 local terms energy: -148.468591 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -506.547827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.500148 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.496 local terms energy: -139.113489 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -480.996737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967073 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.121 local terms energy: -135.450418 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -39.789 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -465.615005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.615005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480533 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.639 local terms energy: -125.312429 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -590.235188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418677 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.006 local terms energy: -171.410240 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -582.006387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365901 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.032 local terms energy: -162.852748 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -592.081052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376107 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -164.996 Base-Backbone interact. energy: 2.156 local terms energy: -161.676062 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -567.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335469 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.002 local terms energy: -145.405097 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.707 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -578.620776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822743 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.399 local terms energy: -153.086194 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.270 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -573.311717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339110 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.043 local terms energy: -154.574348 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -547.926278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241868 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.001 local terms energy: -135.332184 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -506.803059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.803059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126231 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.880 local terms energy: -139.619518 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -42.347 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -477.984559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.984559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.455638 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.342 local terms energy: -125.685586 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -460.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138626 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.161 local terms energy: -128.213500 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -596.530747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614144 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.181935 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -52.004 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -580.971266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157122 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.310 local terms energy: -159.561720 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -586.689171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831633 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.003 local terms energy: -152.220883 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -574.195071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235298 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.018 local terms energy: -148.674627 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -570.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066390 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.002 local terms energy: -146.138632 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.893 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -565.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730078 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.162 local terms energy: -151.686207 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -534.589951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197781 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.003 local terms energy: -130.796443 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -493.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.412968 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -128.332 Base-Backbone interact. energy: 0.812 local terms energy: -136.707124 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -463.355693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400809 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.174 local terms energy: -126.068845 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -487.348344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738302 (E_RNA) where: Base-Base interactions energy: -367.415 where: short stacking energy: -137.648 Base-Backbone interact. energy: 0.275 local terms energy: -121.598228 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.723451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884196 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.001 local terms energy: -168.915483 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -583.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522968 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -161.586 Base-Backbone interact. energy: 0.376 local terms energy: -166.497325 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -579.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196724 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.002 local terms energy: -161.452752 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -577.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567217 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.001 local terms energy: -153.997033 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.849 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -562.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005950 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.007 local terms energy: -145.832928 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -48.194 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.546421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806707 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.015 local terms energy: -150.134220 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.286 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -539.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101015 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.003 local terms energy: -143.163084 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -499.986804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.986804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760655 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.343 local terms energy: -146.615222 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -476.545061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.545061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706315 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.463 local terms energy: -120.672267 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -490.479564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.479564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137437 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -128.608 Base-Backbone interact. energy: 0.145 local terms energy: -125.189988 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -597.493008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279959 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.314382 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.065 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -589.774272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915070 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.006 local terms energy: -157.945865 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -578.441880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911990 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.215 local terms energy: -157.239407 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.729 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -582.010602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151825 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.002 local terms energy: -162.191768 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.286 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -567.530532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667591 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.009 local terms energy: -142.818130 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -555.286012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662551 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.003 local terms energy: -146.591946 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -550.898042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272677 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.043 local terms energy: -141.971721 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -483.062855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647207 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.966 local terms energy: -123.211202 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -493.400243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636400 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.590 local terms energy: -132.438819 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -472.255482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.255482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.344422 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -125.941 Base-Backbone interact. energy: 0.964 local terms energy: -118.882986 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -593.367555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477345 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.000 local terms energy: -164.125467 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -576.571660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027111 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.214 local terms energy: -158.479304 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.403 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -581.852062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400240 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.124 local terms energy: -149.924049 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -51.610 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -587.404635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637728 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.165 local terms energy: -165.929900 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -570.920305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144943 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.001 local terms energy: -160.993135 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.879 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.047641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317693 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.865953 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -548.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621627 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.045 local terms energy: -148.804560 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -489.565069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.565069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428739 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.002 local terms energy: -133.265877 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 2.864 (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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -497.228850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.228850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514663 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -134.295 Base-Backbone interact. energy: 0.049 local terms energy: -117.737645 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.967 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -461.977894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.899733 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.243 local terms energy: -112.656662 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -587.697271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450981 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.007 local terms energy: -163.134735 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -583.500139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659674 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.005 local terms energy: -159.095463 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.355687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466982 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.615083 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -585.059117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167555 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.167 local terms energy: -167.377593 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -570.970071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186774 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.003 local terms energy: -146.913036 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -570.707339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168913 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.008 local terms energy: -149.945607 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.363 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.024104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528871 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.002 local terms energy: -150.636045 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -495.613490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701681 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.941 local terms energy: -134.760664 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.399 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -482.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993755 (E_RNA) where: Base-Base interactions energy: -353.806 where: short stacking energy: -123.542 Base-Backbone interact. energy: 0.960 local terms energy: -131.147307 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.373 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -485.969919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010228 (E_RNA) where: Base-Base interactions energy: -356.936 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.212 local terms energy: -129.862022 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -37.519 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -591.175015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551723 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.291 local terms energy: -160.764419 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.572 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -583.294508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647110 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.002 local terms energy: -162.450309 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -590.318265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569624 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.239 local terms energy: -161.123147 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -575.165539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263017 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.006 local terms energy: -154.245817 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -576.392004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643716 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.044 local terms energy: -158.232396 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.863081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253873 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.002 local terms energy: -163.151538 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.928 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -549.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.793336 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.001 local terms energy: -145.654555 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -508.681087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171489 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -127.320 Base-Backbone interact. energy: 0.924 local terms energy: -140.821843 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -37.422 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -476.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214336 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -131.168 Base-Backbone interact. energy: 0.517 local terms energy: -121.562018 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -503.438224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.937029 (E_RNA) where: Base-Base interactions energy: -372.238 where: short stacking energy: -124.206 Base-Backbone interact. energy: 2.944 local terms energy: -134.745768 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.783655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903039 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.000 local terms energy: -164.200690 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -50.734 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -579.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070787 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -158.417623 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -587.506124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858593 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.002 local terms energy: -161.887511 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -51.819 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -576.606176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932810 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.020776 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -569.613773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684777 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.017 local terms energy: -153.791335 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -565.896747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275569 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.001 local terms energy: -149.629104 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -547.797724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210202 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.415 local terms energy: -137.363092 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -484.788086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.805062 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.116 local terms energy: -129.858552 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 3.017 (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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -481.680506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.533942 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -126.052 Base-Backbone interact. energy: 2.736 local terms energy: -136.204458 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.032 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -473.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.149565 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.915 local terms energy: -113.566116 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -589.311186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486853 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.002 local terms energy: -160.697989 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.794339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051554 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.003 local terms energy: -164.987265 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -576.040258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.040258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600589 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.002 local terms energy: -155.821789 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -49.374 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074463 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.016 local terms energy: -166.143908 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.548 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -563.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315788 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.041 local terms energy: -148.386129 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.816 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: 363 Temperature: 1.150000 Total energy: -568.982089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217741 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -160.480 Base-Backbone interact. energy: 0.951 local terms energy: -146.873217 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -558.801404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148526 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -146.349531 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.394 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -487.676596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627348 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.027 local terms energy: -121.809278 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.265 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: 363 Temperature: 1.300000 Total energy: -472.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.524375 (E_RNA) where: Base-Base interactions energy: -343.780 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.422 local terms energy: -131.321915 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 2.986 (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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -479.439411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.439411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.228713 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -129.293 Base-Backbone interact. energy: 1.703 local terms energy: -115.481349 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.646 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -601.609082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979692 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.084 local terms energy: -164.264829 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -587.595582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926324 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.013 local terms energy: -164.344956 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -577.452067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753663 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.123 local terms energy: -157.869381 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.643 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -574.262662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523807 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -155.321658 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -566.310314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367831 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.006 local terms energy: -150.724127 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -563.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492245 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.042 local terms energy: -146.947469 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -558.402084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767078 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.002 local terms energy: -157.270956 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -511.452866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.452866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700989 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.487 local terms energy: -130.667952 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -499.335953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.335953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.771246 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.352 local terms energy: -126.965607 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -475.103359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916179 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.506 local terms energy: -146.419763 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -589.437351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636147 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -159.644470 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351871 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.004 local terms energy: -159.903099 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.243 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -580.116269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557400 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -159.977893 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.913 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -576.626489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916847 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.013 local terms energy: -153.831318 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -574.089242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363138 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.003 local terms energy: -159.024088 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -560.732407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234394 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.004 local terms energy: -142.217846 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -568.068529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436100 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.000 local terms energy: -144.713848 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -47.785 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: 365 Temperature: 1.250000 Total energy: -489.017425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.364698 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -137.025 Base-Backbone interact. energy: 0.521 local terms energy: -124.802295 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -477.572092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.572092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488186 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.646 local terms energy: -122.428174 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -482.477124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882051 (E_RNA) where: Base-Base interactions energy: -345.543 where: short stacking energy: -126.669 Base-Backbone interact. energy: 0.975 local terms energy: -142.313722 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 4.405 (S_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: 366 Temperature: 0.900000 Total energy: -590.336563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683548 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -159.304686 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.927 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -576.899798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479221 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.199 local terms energy: -159.095784 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -47.583 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -578.395959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624956 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.101 local terms energy: -152.424958 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.256 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: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -580.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436812 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.041 local terms energy: -152.444441 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -576.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615878 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.001 local terms energy: -168.214435 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -572.400112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.400112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594866 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -145.324579 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965651 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.282 local terms energy: -135.054438 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -474.050516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.183221 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.013 local terms energy: -127.331530 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.535 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -485.916045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605679 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.587 local terms energy: -128.846053 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -471.833268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049917 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.209 local terms energy: -123.192539 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -590.878457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211377 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.001 local terms energy: -161.243065 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.298 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -592.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089967 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.047 local terms energy: -157.621814 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -572.086218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522931 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.123 local terms energy: -148.760730 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -585.225014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579981 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.004 local terms energy: -164.173351 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -575.476006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521529 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.002 local terms energy: -150.244112 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.291 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -563.663890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031150 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.172 local terms energy: -154.542197 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -550.215014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709530 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.003 local terms energy: -137.664960 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -45.862 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: 367 Temperature: 1.250000 Total energy: -491.891478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.148863 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -125.823 Base-Backbone interact. energy: 2.655 local terms energy: -151.017298 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -484.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554184 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.211 local terms energy: -123.473355 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -469.033055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925058 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.102 local terms energy: -123.136974 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.883400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904096 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.001 local terms energy: -162.778754 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -586.385314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489928 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.816032 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -586.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607634 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.008 local terms energy: -163.243620 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.261 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -561.562436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889032 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.191 local terms energy: -150.238746 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656766 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.740177 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -559.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951747 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.003 local terms energy: -149.408797 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -560.156543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577712 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.003 local terms energy: -151.754508 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -490.355010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.355010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.333924 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -135.225 Base-Backbone interact. energy: 1.294 local terms energy: -118.874343 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -477.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148320 (E_RNA) where: Base-Base interactions energy: -354.554 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.333 local terms energy: -123.261082 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -38.724 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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -457.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.446024 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -128.296 Base-Backbone interact. energy: 0.005 local terms energy: -124.889231 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087889 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.863304 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -595.382570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797795 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.602864 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.901219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.901219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047008 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.211 local terms energy: -161.237431 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -573.165572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283474 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.122 local terms energy: -161.098735 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -568.193535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448496 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.158 local terms energy: -144.716816 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.331 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -557.090751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700087 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.019 local terms energy: -140.760487 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -556.201399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700793 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.000 local terms energy: -147.207152 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -49.144 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -502.873956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361986 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -138.026 Base-Backbone interact. energy: 0.858 local terms energy: -132.902345 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -489.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647981 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -134.590 Base-Backbone interact. energy: 0.451 local terms energy: -128.595031 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -463.408997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.178766 (E_RNA) where: Base-Base interactions energy: -353.456 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.244 local terms energy: -115.479151 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.331891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506768 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -170.641002 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.199 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: 370 Temperature: 0.950000 Total energy: -588.966911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037499 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.293 local terms energy: -166.701948 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.780765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.780765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129908 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.001 local terms energy: -159.704480 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -581.364924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034132 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.471 local terms energy: -155.266594 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -557.906401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412511 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.000 local terms energy: -141.911060 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -560.342472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707874 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.043 local terms energy: -143.964463 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -559.642727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003691 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.003 local terms energy: -151.322949 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.342 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -495.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287970 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.662 local terms energy: -128.720449 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.232 (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: 370 Temperature: 1.300000 Total energy: -480.657489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.958197 (E_RNA) where: Base-Base interactions energy: -355.718 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.771 local terms energy: -126.469559 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -445.698071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.188298 (E_RNA) where: Base-Base interactions energy: -331.356 where: short stacking energy: -111.360 Base-Backbone interact. energy: 5.586 local terms energy: -125.418190 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -600.089684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221015 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.690240 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -51.749 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -586.236195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484112 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.029 local terms energy: -159.453231 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -580.483741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242307 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.015 local terms energy: -161.468592 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401342 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.010 local terms energy: -157.384006 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -567.709345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788777 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.053605 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -566.182890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705073 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -151.831237 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -553.874254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150006 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.001 local terms energy: -135.973175 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -505.113382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.113382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847191 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.406 local terms energy: -139.969271 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -468.664127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.173388 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -129.152 Base-Backbone interact. energy: 3.454 local terms energy: -130.254551 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -447.607205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.607205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436101 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -116.961 Base-Backbone interact. energy: 0.021 local terms energy: -121.166882 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -598.975541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187767 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.082 local terms energy: -167.397964 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -583.868295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258005 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.007 local terms energy: -160.259757 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.123 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.065081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.065081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409154 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.005 local terms energy: -166.256147 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.811 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: 372 Temperature: 1.050000 Total energy: -571.026732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363115 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.045 local terms energy: -147.502990 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.105128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660211 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.075174 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.766 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.517991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965202 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.001 local terms energy: -152.809810 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.149954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794838 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.000 local terms energy: -149.794054 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.590 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -508.063872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371949 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.127 local terms energy: -135.492348 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -461.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203999 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.309 local terms energy: -118.843149 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -436.796618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.685970 (E_RNA) where: Base-Base interactions energy: -313.471 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.021 local terms energy: -125.194454 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318439 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.413 local terms energy: -162.314693 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -581.305302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615847 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.053 local terms energy: -157.236249 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -574.681431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007590 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.586 local terms energy: -160.270331 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -576.853467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102069 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.002 local terms energy: -150.286342 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.364 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055992 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.001 local terms energy: -154.693788 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -556.311173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641286 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.001 local terms energy: -141.830755 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -551.579507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991194 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.002 local terms energy: -138.035638 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -487.532487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843269 (E_RNA) where: Base-Base interactions energy: -363.684 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.705 local terms energy: -125.454573 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -34.699 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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -471.719715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.719715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598279 (E_RNA) where: Base-Base interactions energy: -357.565 where: short stacking energy: -129.436 Base-Backbone interact. energy: 1.631 local terms energy: -116.664263 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -34.731 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -443.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659203 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.191 local terms energy: -125.271381 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -595.229594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426239 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.003 local terms energy: -160.727533 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.141174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532576 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -165.790174 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -581.906903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002126 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.000 local terms energy: -162.886097 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -567.375797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835685 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.333 local terms energy: -151.773366 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.954866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.954866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115250 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.003 local terms energy: -161.334878 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.418 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -550.904262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141433 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -148.851783 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -554.035939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759435 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.009 local terms energy: -150.261850 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -494.519190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.519190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056508 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -128.240 Base-Backbone interact. energy: 0.665 local terms energy: -126.689561 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -35.277 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -438.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.241055 (E_RNA) where: Base-Base interactions energy: -328.270 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.535 local terms energy: -115.409413 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -484.303384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.568474 (E_RNA) where: Base-Base interactions energy: -358.023 where: short stacking energy: -127.357 Base-Backbone interact. energy: 1.624 local terms energy: -130.169716 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -37.715 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -588.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861016 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.605387 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.537 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -595.973034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243761 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -163.148963 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -578.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921448 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.289 local terms energy: -157.400889 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.137197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322758 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.005 local terms energy: -154.203047 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -569.278425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853554 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.028 local terms energy: -151.408719 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.065 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -560.051606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993366 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.165 local terms energy: -155.348213 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -541.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446126 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.159 local terms energy: -150.557335 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -453.311437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.311437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212996 (E_RNA) where: Base-Base interactions energy: -336.449 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.351 local terms energy: -118.413245 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -468.796859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.796859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.900094 (E_RNA) where: Base-Base interactions energy: -350.762 where: short stacking energy: -131.259 Base-Backbone interact. energy: 2.371 local terms energy: -124.026770 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -464.291168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.291168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.956379 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.739 local terms energy: -132.124833 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.651105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828436 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.042 local terms energy: -170.772152 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.371 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: 376 Temperature: 0.950000 Total energy: -595.529269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.819885 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.001 local terms energy: -164.127114 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.918 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -582.485019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137481 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.003 local terms energy: -159.518606 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -571.518761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845133 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.956706 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -562.493816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962465 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.575 local terms energy: -150.412875 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -554.694701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476067 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.162 local terms energy: -142.395906 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.033 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -549.591119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.951089 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.240 local terms energy: -150.602425 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -447.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.161028 (E_RNA) where: Base-Base interactions energy: -348.270 where: short stacking energy: -119.604 Base-Backbone interact. energy: 2.245 local terms energy: -106.136642 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -29.418 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -479.535512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240944 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -129.572 Base-Backbone interact. energy: 5.715 local terms energy: -136.389515 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -459.335309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.335309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162961 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.116 local terms energy: -125.901638 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -600.096129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254631 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -164.156105 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.345 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -585.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858169 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.440 local terms energy: -158.447352 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.903 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.849223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658390 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.041 local terms energy: -167.033023 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -566.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229092 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.395 local terms energy: -147.893626 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.731 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -567.033609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409618 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.026 local terms energy: -159.155914 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.927599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543263 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.161907 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.268 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -552.220494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786060 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.586 local terms energy: -144.619778 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -486.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.195566 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -131.182 Base-Backbone interact. energy: 1.768 local terms energy: -121.992541 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -431.611827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.611827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313016 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -115.090 Base-Backbone interact. energy: 1.873 local terms energy: -115.384242 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -442.770516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.770516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.486280 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.131 local terms energy: -131.166647 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 3.716 (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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -592.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826905 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.001 local terms energy: -170.236439 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.770 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.654648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061589 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.239 local terms energy: -161.983168 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -583.773883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374828 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -157.253241 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.117 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -572.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401047 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.916123 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -571.296338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111916 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.002 local terms energy: -154.663484 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -565.028690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427264 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.288 local terms energy: -156.067683 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.726 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853651 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.001 local terms energy: -145.740550 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -493.853349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.853349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.640782 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -135.094 Base-Backbone interact. energy: 0.732 local terms energy: -123.756396 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -37.534 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -439.683461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.683461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715564 (E_RNA) where: Base-Base interactions energy: -318.664 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.419 local terms energy: -124.633031 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -417.998911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.998911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.806784 (E_RNA) where: Base-Base interactions energy: -321.923 where: short stacking energy: -116.706 Base-Backbone interact. energy: 2.185 local terms energy: -105.068392 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -594.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602242 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.001 local terms energy: -163.066801 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773458 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.001 local terms energy: -168.881031 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.512 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.195153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425327 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.214 local terms energy: -162.318367 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -575.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625632 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.212 local terms energy: -160.645658 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -568.187369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572689 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.001 local terms energy: -154.971255 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -547.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799518 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.000 local terms energy: -150.672787 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -554.549997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.549997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701819 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.001 local terms energy: -144.541951 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -500.671392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.671392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455869 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -144.661 Base-Backbone interact. energy: 2.143 local terms energy: -110.763433 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -423.871439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.869105 (E_RNA) where: Base-Base interactions energy: -310.539 where: short stacking energy: -124.484 Base-Backbone interact. energy: 1.163 local terms energy: -122.493011 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -431.869668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.651489 (E_RNA) where: Base-Base interactions energy: -320.994 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.497 local terms energy: -117.160837 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 6.782 (S_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: 380 Temperature: 0.900000 Total energy: -593.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995739 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.000 local terms energy: -163.284190 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.104892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267080 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.000 local terms energy: -168.314192 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.621 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -576.241867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437281 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.614 local terms energy: -160.069665 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -573.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293924 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.004 local terms energy: -156.639149 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -566.967809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168647 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.161 local terms energy: -157.318386 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -550.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010427 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.198 local terms energy: -145.429967 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -47.770 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -549.302300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176323 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.078 local terms energy: -155.096793 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -500.345589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661668 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.155 local terms energy: -134.156754 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -38.651 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -434.680429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.680429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733193 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -118.724 Base-Backbone interact. energy: -1.293 local terms energy: -127.058242 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -406.094355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.094355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780230 (E_RNA) where: Base-Base interactions energy: -294.921 where: short stacking energy: -109.009 Base-Backbone interact. energy: 0.215 local terms energy: -120.074745 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 8.686 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -600.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929287 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.239 local terms energy: -167.979730 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -51.080 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.756364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985606 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.003 local terms energy: -154.767235 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -48.254 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -584.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893721 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.002 local terms energy: -159.866509 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300335 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.013 local terms energy: -151.644115 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -573.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732075 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.240 local terms energy: -154.655051 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -563.336338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168547 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.041 local terms energy: -155.711222 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.808 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -535.758386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.205142 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.002 local terms energy: -123.883409 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -492.119536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.923569 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.684 local terms energy: -134.187430 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -450.146563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478864 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.212 local terms energy: -119.889847 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -435.588285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.333567 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.365 local terms energy: -116.661681 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -593.300385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409985 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.000 local terms energy: -161.531494 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -595.962880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179605 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.290 local terms energy: -159.642042 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.148 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -579.142326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599569 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -150.320755 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212762 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.001 local terms energy: -151.917261 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -566.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077036 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.247 local terms energy: -149.624083 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.360 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -566.617028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050306 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.009 local terms energy: -154.643847 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -528.064722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179760 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.006 local terms energy: -134.859195 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.115 (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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -477.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.959617 (E_RNA) where: Base-Base interactions energy: -354.524 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.723 local terms energy: -124.712608 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -35.034 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -439.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458023 (E_RNA) where: Base-Base interactions energy: -324.001 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.909 local terms energy: -119.548368 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -407.691295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.691295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.689200 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -105.525 Base-Backbone interact. energy: 0.132 local terms energy: -117.421907 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -592.500260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223832 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.003 local terms energy: -172.044367 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.689 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -584.986561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283128 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.000 local terms energy: -163.356740 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.791 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.436088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896035 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.000 local terms energy: -160.095086 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.124400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.124400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604684 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.000 local terms energy: -155.824610 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -572.489044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094415 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.004 local terms energy: -160.420160 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -541.446327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764501 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.001 local terms energy: -143.831005 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -553.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106792 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.000 local terms energy: -143.390672 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -500.145588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135487 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -135.767 Base-Backbone interact. energy: 0.904 local terms energy: -122.207032 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.990 (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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -431.216190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.657217 (E_RNA) where: Base-Base interactions energy: -315.950 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.257 local terms energy: -130.538651 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -427.622532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.622532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.054521 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -120.222 Base-Backbone interact. energy: 1.388 local terms energy: -114.022131 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.028826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148616 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.167 local terms energy: -175.560103 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -588.709784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087893 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.334 local terms energy: -159.243146 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.765 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.915236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979205 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.041 local terms energy: -151.880075 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -578.060397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.060397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534535 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.052 local terms energy: -161.508077 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.000 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -567.105763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467650 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.002 local terms energy: -157.238760 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.362 (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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -535.665907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190065 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.013 local terms energy: -139.879232 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -559.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435482 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.510 local terms energy: -145.878968 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.542 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -478.284424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530595 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.131 local terms energy: -131.132837 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -36.367 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -466.518619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.059715 (E_RNA) where: Base-Base interactions energy: -361.243 where: short stacking energy: -128.505 Base-Backbone interact. energy: 4.249 local terms energy: -113.066206 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -417.670888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.670888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.199010 (E_RNA) where: Base-Base interactions energy: -300.081 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.410 local terms energy: -121.708028 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -598.878598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465534 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.163 local terms energy: -166.666708 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.365 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.045239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.045239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586133 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.042 local terms energy: -167.590530 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -578.805733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069017 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.006 local terms energy: -157.444225 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -571.248867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527843 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.003 local terms energy: -159.745152 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -561.434996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001216 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.158 local terms energy: -151.075257 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -559.263313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.760935 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.239 local terms energy: -150.417918 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.498 (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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -533.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397744 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -151.230 Base-Backbone interact. energy: 0.460 local terms energy: -139.445489 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -43.456 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -487.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607546 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.240 local terms energy: -141.689559 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -474.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.139542 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -131.262 Base-Backbone interact. energy: 1.980 local terms energy: -113.883022 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -417.057701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.057701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.032760 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.801 local terms energy: -110.403118 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -33.198 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -596.559985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674037 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.008 local terms energy: -161.143158 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -591.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466548 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.834 local terms energy: -164.045738 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.594 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: 386 Temperature: 1.000000 Total energy: -580.484075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824658 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.126 local terms energy: -159.054759 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -562.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821359 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.004 local terms energy: -158.407952 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.588 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.860484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086503 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.004 local terms energy: -154.437932 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -548.766246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257636 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.003 local terms energy: -140.765398 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -45.656 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -540.658413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.403946 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.018 local terms energy: -146.962668 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -498.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.968947 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -131.997 Base-Backbone interact. energy: 1.370 local terms energy: -127.346976 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -465.505532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806141 (E_RNA) where: Base-Base interactions energy: -354.503 where: short stacking energy: -130.977 Base-Backbone interact. energy: 1.416 local terms energy: -115.719304 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -440.488162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.926463 (E_RNA) where: Base-Base interactions energy: -325.153 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.949 local terms energy: -120.823535 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 6.438 (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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -592.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626341 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.002 local terms energy: -164.484422 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.068418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173767 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.001 local terms energy: -167.629984 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -582.574412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878458 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.446 local terms energy: -165.878253 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.689 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -571.617211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728324 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.000 local terms energy: -158.414066 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.304362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484646 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.002 local terms energy: -156.150878 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -51.177 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -538.907057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.907057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537002 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.122 local terms energy: -134.038276 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -45.920 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -536.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743176 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.002 local terms energy: -138.288762 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.561 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -476.876618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.876618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357382 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.427 local terms energy: -127.642026 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -484.052910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285155 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.274 local terms energy: -130.772294 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -454.622168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.622168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.737336 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.378 local terms energy: -114.814830 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -599.172872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390520 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.001 local terms energy: -171.705261 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -592.148837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381769 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.650768 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.029 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: 388 Temperature: 1.000000 Total energy: -580.389528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762018 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.486 local terms energy: -161.368690 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.030 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.966187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098026 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.002 local terms energy: -147.254946 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -559.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071200 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.009 local terms energy: -156.218815 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -550.392147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742944 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.024 local terms energy: -138.357107 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -545.796299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371832 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.004 local terms energy: -141.809942 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -462.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.762417 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.770 local terms energy: -121.930954 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -482.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144391 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.949 local terms energy: -123.123377 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -37.299 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -446.706158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.706158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391427 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -123.619 Base-Backbone interact. energy: 0.829 local terms energy: -127.850138 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 5.685 (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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -592.321432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649152 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.002 local terms energy: -158.953666 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.928679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065290 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.419025 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -584.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499035 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.690966 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.995962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384389 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.043 local terms energy: -163.627902 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.527524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752431 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.000 local terms energy: -162.235015 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.551 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -550.954858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.954858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285919 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.297 local terms energy: -148.099309 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -531.039254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960580 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.001 local terms energy: -138.932056 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -47.074 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -490.096673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.095124 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.332 local terms energy: -134.014116 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -452.257909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.257909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400918 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.241 local terms energy: -129.278944 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -464.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301240 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -122.299 Base-Backbone interact. energy: 1.203 local terms energy: -121.929694 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -597.410961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719768 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.001 local terms energy: -167.443622 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -591.089711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.089711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355099 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.035 local terms energy: -161.411371 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.291354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343714 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.003 local terms energy: -167.952916 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.906 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -574.453053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874485 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.648 local terms energy: -152.414163 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -544.129960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872341 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.010 local terms energy: -133.493134 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -567.324939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657706 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.241 local terms energy: -154.214354 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -537.897679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107406 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -149.835 Base-Backbone interact. energy: 0.561 local terms energy: -139.362733 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -494.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893039 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.145 local terms energy: -122.013891 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -484.598023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.598023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.413747 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.436 local terms energy: -112.332359 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -452.917399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.917399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.584079 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.183 local terms energy: -113.538444 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -594.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976116 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -165.831589 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.253 (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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -588.372041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462850 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.293 local terms energy: -163.597146 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -583.594852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118740 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.003 local terms energy: -156.177560 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.573588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802930 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.036 local terms energy: -148.733251 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.566165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111072 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.596 local terms energy: -148.798161 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.829 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -566.499884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733442 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.047 local terms energy: -147.535450 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.675291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821871 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.875867 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -501.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963179 (E_RNA) where: Base-Base interactions energy: -361.952 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.840 local terms energy: -139.171012 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -494.147360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.147360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520394 (E_RNA) where: Base-Base interactions energy: -372.080 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.739 local terms energy: -123.701071 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -449.802004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.802004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605640 (E_RNA) where: Base-Base interactions energy: -337.093 where: short stacking energy: -123.983 Base-Backbone interact. energy: 0.942 local terms energy: -119.099894 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -585.945388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387815 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.012 local terms energy: -150.372782 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -584.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967008 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.004 local terms energy: -162.669686 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.174 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -561.697475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226542 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.017 local terms energy: -148.857943 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -571.737069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113147 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.003 local terms energy: -154.414323 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.417 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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.296527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552307 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.007 local terms energy: -146.734008 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -568.627110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693088 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.002 local terms energy: -158.048783 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -497.092212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285488 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -125.059 Base-Backbone interact. energy: -0.354 local terms energy: -139.738809 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.193 (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: 392 Temperature: 1.250000 Total energy: -542.009923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865085 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.054 local terms energy: -156.696189 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -489.593113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.162232 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.543 local terms energy: -136.527429 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -415.055442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.055442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.393896 (E_RNA) where: Base-Base interactions energy: -309.080 where: short stacking energy: -106.567 Base-Backbone interact. energy: 0.075 local terms energy: -112.389088 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -592.761069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068030 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.013 local terms energy: -162.950122 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.889330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216323 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.239 local terms energy: -165.177416 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.326 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -570.728947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969538 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.003 local terms energy: -153.498516 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -575.191093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457600 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.005 local terms energy: -150.263632 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -49.636 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -564.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985473 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.006 local terms energy: -147.051964 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -553.813945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162362 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.004 local terms energy: -148.203098 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -511.270826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672959 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.949 local terms energy: -135.918127 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -547.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845163 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.173 local terms energy: -153.102711 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.255 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -479.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109981 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.030 local terms energy: -129.121959 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -468.684482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722918 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -126.915 Base-Backbone interact. energy: 1.967 local terms energy: -118.201371 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.441645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686914 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.002 local terms energy: -167.446454 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -581.152224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368715 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.004 local terms energy: -155.321715 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.249 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: 394 Temperature: 1.000000 Total energy: -583.850973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969104 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.000 local terms energy: -161.278317 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -561.891325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123563 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.040 local terms energy: -146.155572 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -568.033050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345314 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.295229 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.516 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -556.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.170502 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.071 local terms energy: -153.011187 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -48.555 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -562.552766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.716973 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.001 local terms energy: -152.683545 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -508.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694843 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.044 local terms energy: -134.194289 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -489.369771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421941 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.370 local terms energy: -125.825738 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -476.846861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660294 (E_RNA) where: Base-Base interactions energy: -359.494 where: short stacking energy: -139.445 Base-Backbone interact. energy: 0.796 local terms energy: -119.962698 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -601.738401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853845 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.002 local terms energy: -166.412194 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.328 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -591.412155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744306 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.124 local terms energy: -162.992285 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.349 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -582.173328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351729 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.010 local terms energy: -160.506775 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -584.721432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011251 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.001 local terms energy: -149.218750 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.903 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -550.494035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005655 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.043 local terms energy: -141.450295 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -575.279086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627473 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.119 local terms energy: -148.062461 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -555.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074376 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.002 local terms energy: -148.546058 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.429 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -483.834820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.834820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186643 (E_RNA) where: Base-Base interactions energy: -355.362 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.164 local terms energy: -129.660449 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -488.059638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.854815 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -140.891 Base-Backbone interact. energy: 3.268 local terms energy: -127.899764 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -465.314890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212538 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -134.444 Base-Backbone interact. energy: 4.941 local terms energy: -122.214985 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -35.958 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.555232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893343 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -172.484312 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.112 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -583.421641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553477 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.092557 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -579.096881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302175 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.063148 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.246 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -571.797668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223825 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.282 local terms energy: -150.265122 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.262 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: 396 Temperature: 1.100000 Total energy: -568.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675522 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.020 local terms energy: -151.990752 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -539.063438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325343 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.010 local terms energy: -143.245349 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973268 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.010 local terms energy: -157.098292 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -492.719641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932348 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.285 local terms energy: -127.857712 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.336 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -462.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248060 (E_RNA) where: Base-Base interactions energy: -355.304 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.024 local terms energy: -109.920264 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -33.634 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -492.735764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.735764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864426 (E_RNA) where: Base-Base interactions energy: -371.368 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.478 local terms energy: -127.018442 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.009363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131298 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.239 local terms energy: -172.655831 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -51.301 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -591.248759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374184 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.253780 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -584.229935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049006 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.002 local terms energy: -164.973716 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -52.093 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -580.511469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712163 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.016 local terms energy: -157.633439 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -564.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185947 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.002 local terms energy: -157.595682 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.245 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -577.999404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166865 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.000 local terms energy: -155.455937 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -528.944600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.944600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493059 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.003 local terms energy: -133.456982 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -461.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.120586 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.140 local terms energy: -127.530522 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -484.298067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944608 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.045 local terms energy: -129.977836 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.496 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -485.064452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.064452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031191 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -128.108 Base-Backbone interact. energy: -1.860 local terms energy: -124.089278 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -601.174159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553544 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.044 local terms energy: -168.705408 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.014 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.781212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975711 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.001 local terms energy: -169.596635 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -573.813923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027007 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.158 local terms energy: -155.425302 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -562.140954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717832 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.823886 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.558371 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.576 local terms energy: -158.346998 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.683297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862012 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.001 local terms energy: -155.364061 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -548.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768392 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.030 local terms energy: -145.611415 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.510 (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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -461.714402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419350 (E_RNA) where: Base-Base interactions energy: -342.234 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.354 local terms energy: -122.695250 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -481.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.507278 (E_RNA) where: Base-Base interactions energy: -356.123 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.982 local terms energy: -128.402558 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -35.020 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -463.906078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.906078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069052 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.374 local terms energy: -114.843037 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -598.459210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601460 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.123 local terms energy: -166.919317 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406680 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.000 local terms energy: -170.642707 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.161907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538177 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -164.539443 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.025 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -571.316485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494790 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.004 local terms energy: -148.965669 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.577465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671701 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.002 local terms energy: -151.105202 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.522521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050472 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.000 local terms energy: -158.396974 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -534.943164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.052197 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.164 local terms energy: -129.435793 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -494.882279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175619 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -136.148 Base-Backbone interact. energy: 6.377 local terms energy: -133.137917 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -468.277437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.277437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501091 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.292 local terms energy: -134.007641 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -481.180743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.295054 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -129.637 Base-Backbone interact. energy: -1.474 local terms energy: -131.587040 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.938496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190657 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -174.445652 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -586.560924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092522 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.003 local terms energy: -162.908639 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -579.883125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251272 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.042 local terms energy: -154.612810 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -562.140196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528953 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.046 local terms energy: -139.499917 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -563.031506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377615 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.002 local terms energy: -149.219151 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.185 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -562.426080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797151 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.001 local terms energy: -147.505760 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -540.477173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789496 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -153.432 Base-Backbone interact. energy: 0.957 local terms energy: -148.092414 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -497.863036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.863036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477833 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.238 local terms energy: -141.593190 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.442 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -485.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615986 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -129.770 Base-Backbone interact. energy: 1.673 local terms energy: -140.651583 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -445.974517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.974517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253889 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.055 local terms energy: -115.662710 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.317189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689029 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.157 local terms energy: -168.139569 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -592.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565670 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -164.428669 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.602421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853626 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.122 local terms energy: -160.773280 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -583.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693704 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.002 local terms energy: -162.853623 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.467 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -557.516535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119405 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.130 local terms energy: -142.864864 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -558.212463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039457 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -145.336176 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -540.015649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203648 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -150.453 Base-Backbone interact. energy: 0.005 local terms energy: -151.532159 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -501.803151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180201 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -130.794 Base-Backbone interact. energy: 1.414 local terms energy: -140.127264 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 4.377 (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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -488.872664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921596 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -132.646 Base-Backbone interact. energy: -1.074 local terms energy: -129.858196 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -473.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995815 (E_RNA) where: Base-Base interactions energy: -346.443 where: short stacking energy: -123.026 Base-Backbone interact. energy: 2.058 local terms energy: -131.915162 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -593.620122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987353 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.001 local terms energy: -165.944399 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.487 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -593.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784413 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.001 local terms energy: -161.857557 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -586.165268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524972 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.042 local terms energy: -162.412170 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -576.207457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813101 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.056259 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.177856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360898 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.043 local terms energy: -158.946999 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.454 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -559.736951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973639 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.002 local terms energy: -153.321756 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -514.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577591 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -133.923 Base-Backbone interact. energy: 4.257 local terms energy: -146.909638 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -537.273427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697127 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.019 local terms energy: -136.265396 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -471.708190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231010 (E_RNA) where: Base-Base interactions energy: -348.192 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.505 local terms energy: -127.533618 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.898986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628347 (E_RNA) where: Base-Base interactions energy: -362.677 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.340 local terms energy: -113.611782 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -593.089235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264647 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.159 local terms energy: -163.999583 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.088 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: 403 Temperature: 0.950000 Total energy: -596.211020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768283 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.003 local terms energy: -159.456836 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.565 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.333484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634971 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.176 local terms energy: -169.084672 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.901 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: 403 Temperature: 1.050000 Total energy: -587.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555586 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.291 local terms energy: -167.100259 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -574.147732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332347 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.168 local terms energy: -161.641313 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -559.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082973 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.301 local terms energy: -147.842128 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -500.351983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293279 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -136.400 Base-Backbone interact. energy: 2.177 local terms energy: -132.305307 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -483.180680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.463823 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -128.914 Base-Backbone interact. energy: 2.548 local terms energy: -138.946605 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 4.283 (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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -522.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305583 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.750 local terms energy: -125.234328 where: bonds (distance) C4'-P energy: -7.395 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -48.251 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -482.911116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328848 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.430 local terms energy: -124.128850 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -601.382036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.382036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979303 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.001 local terms energy: -162.115801 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -52.390 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -592.303104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619655 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.000 local terms energy: -162.889794 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -47.333 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: 404 Temperature: 1.000000 Total energy: -591.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769548 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.000 local terms energy: -160.272686 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -580.202432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535093 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.191121 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -573.272328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591539 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.000 local terms energy: -155.271637 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.305982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850925 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.042 local terms energy: -148.702766 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -496.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.826968 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.281 local terms energy: -134.903743 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -504.726733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739070 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -123.532 Base-Backbone interact. energy: 2.476 local terms energy: -137.565389 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -533.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706784 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.008 local terms energy: -136.862031 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -491.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.542352 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.481 local terms energy: -122.375325 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.699 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739528 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.000 local terms energy: -166.530304 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -593.413361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827631 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -164.867 Base-Backbone interact. energy: 0.280 local terms energy: -162.706097 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -577.738453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348839 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.156 local terms energy: -161.257444 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.855 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.984901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990256 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.002 local terms energy: -160.799771 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.259155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809568 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.005 local terms energy: -158.511844 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -559.909767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030217 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.007 local terms energy: -146.559304 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -501.375878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270671 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.172 local terms energy: -132.860467 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -539.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184592 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.005 local terms energy: -135.615166 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -499.048918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.048918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078386 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.291 local terms energy: -127.734403 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -473.741945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.741945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521580 (E_RNA) where: Base-Base interactions energy: -355.438 where: short stacking energy: -127.627 Base-Backbone interact. energy: 0.747 local terms energy: -120.916924 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -597.125890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349454 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.000 local terms energy: -168.424328 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -52.740 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.000508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229362 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.003 local terms energy: -165.036765 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.361 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: 406 Temperature: 1.000000 Total energy: -601.336364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444602 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.329110 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.895 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -579.454394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745727 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.413 local terms energy: -167.850342 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.742 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288906 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.044 local terms energy: -152.608835 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -49.618 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -564.654342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054805 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -145.081542 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -546.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044843 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.507 local terms energy: -140.978639 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -482.245044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347102 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -142.836 Base-Backbone interact. energy: 1.099 local terms energy: -122.877005 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -500.549201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036922 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -141.354 Base-Backbone interact. energy: 1.813 local terms energy: -126.607782 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -499.540715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.540715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255326 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -130.648 Base-Backbone interact. energy: -1.381 local terms energy: -133.466297 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -592.832904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181358 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.001 local terms energy: -164.613976 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -598.724240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049476 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -169.848847 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -585.875548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178005 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.042 local terms energy: -169.937667 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.000 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -578.364878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588687 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.719546 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.796422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263601 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.192742 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.701 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -550.515706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279895 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.141 local terms energy: -137.285261 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -562.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129155 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.001 local terms energy: -146.308217 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.668 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: 407 Temperature: 1.250000 Total energy: -497.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.323451 (E_RNA) where: Base-Base interactions energy: -357.573 where: short stacking energy: -129.746 Base-Backbone interact. energy: 0.433 local terms energy: -141.183978 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -460.227822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.227822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.123920 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -119.893 Base-Backbone interact. energy: 1.330 local terms energy: -140.631630 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -476.575869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.744233 (E_RNA) where: Base-Base interactions energy: -350.497 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.409 local terms energy: -127.838155 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -595.485927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812925 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -164.710523 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -587.715364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257636 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.003 local terms energy: -163.170032 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -583.804001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237657 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.240 local terms energy: -158.289232 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.554 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -579.250708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316424 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.362645 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.098 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: 408 Temperature: 1.100000 Total energy: -553.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917704 (E_RNA) where: Base-Base interactions energy: -410.483 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.414 local terms energy: -143.856320 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.909429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390169 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.003 local terms energy: -156.103822 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -554.529918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966576 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.280 local terms energy: -148.343698 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.733 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -487.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946092 (E_RNA) where: Base-Base interactions energy: -354.434 where: short stacking energy: -128.613 Base-Backbone interact. energy: -1.063 local terms energy: -134.449047 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -504.620830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.620830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302076 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -140.425 Base-Backbone interact. energy: -2.165 local terms energy: -126.329085 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -37.800 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -447.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433686 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -116.104 Base-Backbone interact. energy: 11.210 local terms energy: -129.876449 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -600.443544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850500 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -166.705398 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -52.058 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -586.651784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943188 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.015 local terms energy: -170.288281 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -582.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831730 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.004 local terms energy: -155.038567 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.408 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -570.252373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050593 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.242 local terms energy: -156.618026 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.279 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -549.412976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908980 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.649 local terms energy: -153.532152 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.817223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217804 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.003 local terms energy: -147.707197 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -556.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646278 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.026 local terms energy: -144.531074 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.514 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -502.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936647 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -134.703 Base-Backbone interact. energy: 0.838 local terms energy: -128.912599 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -474.965568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.965568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.977302 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.731 local terms energy: -126.816729 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -454.963267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.963267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.801827 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -125.951 Base-Backbone interact. energy: 3.429 local terms energy: -125.317157 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289606 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.006 local terms energy: -169.931518 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -589.583479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726421 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.007 local terms energy: -165.059362 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897393 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.002 local terms energy: -151.797471 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.712038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851925 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.003 local terms energy: -163.168126 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -538.655841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.655841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935796 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.079 local terms energy: -150.341805 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.454086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876107 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.000 local terms energy: -161.048494 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236061 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.042 local terms energy: -143.310391 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.663 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -497.567092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368368 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.522 local terms energy: -125.775868 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -482.809929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.809929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946808 (E_RNA) where: Base-Base interactions energy: -348.737 where: short stacking energy: -128.809 Base-Backbone interact. energy: 0.689 local terms energy: -138.069173 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -474.266339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.879859 (E_RNA) where: Base-Base interactions energy: -358.617 where: short stacking energy: -131.803 Base-Backbone interact. energy: 0.952 local terms energy: -121.701900 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -597.144867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317414 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.289 local terms energy: -166.770758 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -52.460 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -587.985173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269865 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.000 local terms energy: -160.547804 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -48.454 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -579.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173828 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.123 local terms energy: -147.158309 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -47.159 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -569.844577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399509 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.124 local terms energy: -148.418429 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -539.315161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.125161 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.432 local terms energy: -141.464166 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -547.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.696133 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.128 local terms energy: -156.903266 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -553.658882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275698 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.004 local terms energy: -152.827923 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.273 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -500.914224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067793 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -137.095 Base-Backbone interact. energy: 0.195 local terms energy: -137.118188 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.881 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -467.703740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135532 (E_RNA) where: Base-Base interactions energy: -342.941 where: short stacking energy: -124.555 Base-Backbone interact. energy: -0.489 local terms energy: -126.705301 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -456.347257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.347257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.286987 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -125.570 Base-Backbone interact. energy: 0.219 local terms energy: -118.168310 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.207614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635331 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.156 local terms energy: -169.556947 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.047 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -593.065965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348622 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.002 local terms energy: -171.578408 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821451 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -155.138252 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -585.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831165 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.000 local terms energy: -156.803617 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.529 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -556.437046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696597 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.176 local terms energy: -152.675999 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -536.172896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529534 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.232 local terms energy: -140.690771 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772457 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.284 local terms energy: -157.706988 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.670 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -501.091482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979416 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -130.523 Base-Backbone interact. energy: -2.193 local terms energy: -135.169971 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -495.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438708 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -134.749 Base-Backbone interact. energy: 0.502 local terms energy: -138.951377 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 4.107 (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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -481.376023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030770 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.033 local terms energy: -120.440818 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -596.222149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386218 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -166.635119 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.200 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -596.980227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188884 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.598 local terms energy: -164.266525 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.426 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -583.684064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975786 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.041 local terms energy: -166.634978 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.032 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: 413 Temperature: 1.050000 Total energy: -581.554575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916516 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.001 local terms energy: -161.102889 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -565.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242103 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.000 local terms energy: -158.222821 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -568.075479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019066 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.001 local terms energy: -151.028819 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -523.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192572 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.697 local terms energy: -143.111137 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -512.259537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182652 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -131.184 Base-Backbone interact. energy: -1.204 local terms energy: -137.043393 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -36.823 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -468.467797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.467797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016022 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -127.752 Base-Backbone interact. energy: 1.092 local terms energy: -128.893071 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -489.393254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073131 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.422 local terms energy: -115.956316 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -594.053325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270315 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.239 local terms energy: -154.682303 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.493 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.853370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968553 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.041 local terms energy: -161.995474 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.227 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: 414 Temperature: 1.000000 Total energy: -589.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930768 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.209058 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.582 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295912 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.001 local terms energy: -168.050720 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.777 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -558.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902546 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.001 local terms energy: -144.323961 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -559.380330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756788 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.001 local terms energy: -158.006725 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -534.898741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216516 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.472 local terms energy: -138.045346 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -490.067139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496915 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -124.237 Base-Backbone interact. energy: -1.013 local terms energy: -136.268787 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -34.558 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -488.399680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015524 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -124.350 Base-Backbone interact. energy: 0.564 local terms energy: -132.898246 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -477.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190077 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -130.052 Base-Backbone interact. energy: 0.501 local terms energy: -116.284077 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.148133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463522 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.574 local terms energy: -163.437689 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -587.176436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491837 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.041 local terms energy: -154.776479 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.371601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443146 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -169.087700 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -577.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109027 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.125 local terms energy: -151.822396 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.827843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073271 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.001 local terms energy: -156.400720 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -562.727787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.727787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979410 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.131 local terms energy: -144.786049 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -548.656300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966156 (E_RNA) where: Base-Base interactions energy: -397.655 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.408 local terms energy: -150.903497 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -501.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.803172 (E_RNA) where: Base-Base interactions energy: -361.859 where: short stacking energy: -131.655 Base-Backbone interact. energy: -1.497 local terms energy: -141.446959 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -489.895695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.895695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.199485 (E_RNA) where: Base-Base interactions energy: -354.691 where: short stacking energy: -132.114 Base-Backbone interact. energy: 0.814 local terms energy: -138.322776 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -481.601251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.601251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.001730 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -134.113 Base-Backbone interact. energy: 2.158 local terms energy: -120.000364 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.557 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -597.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983788 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.280 local terms energy: -163.207973 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -588.522647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948389 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.727967 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.077 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -582.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383878 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.122 local terms energy: -158.088647 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.255771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686444 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.196537 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -47.443 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -567.555008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682944 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.005 local terms energy: -142.348674 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -555.148225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.421101 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.681818 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -540.856767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200093 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.265 local terms energy: -130.088691 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -500.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230898 (E_RNA) where: Base-Base interactions energy: -369.878 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.997 local terms energy: -132.356480 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -511.889911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.643208 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -141.784 Base-Backbone interact. energy: 1.100 local terms energy: -126.086803 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -488.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.899732 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -129.575 Base-Backbone interact. energy: 2.971 local terms energy: -128.418789 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -596.024940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143941 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.003 local terms energy: -159.495326 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.452 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -583.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510161 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.212 local terms energy: -163.036085 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -587.618741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267432 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -163.755 Base-Backbone interact. energy: 0.104 local terms energy: -162.956488 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.302899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807050 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.006 local terms energy: -161.405380 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -565.933982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799435 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.177 local terms energy: -155.480900 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -557.948706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940870 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.382 local terms energy: -152.520315 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -529.020150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513000 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.432 local terms energy: -136.051023 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -500.702668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.425269 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.582 local terms energy: -138.540472 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -484.349441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.666955 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -128.877 Base-Backbone interact. energy: 0.231 local terms energy: -134.242498 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -495.562793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733280 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.766 local terms energy: -126.773228 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -596.040087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281055 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.082 local terms energy: -163.547754 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.481982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571058 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.006 local terms energy: -155.600211 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -52.654 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: 418 Temperature: 1.000000 Total energy: -581.079282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233853 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.124 local terms energy: -155.671647 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -576.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545011 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.000 local terms energy: -162.728854 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -577.414383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809037 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.123 local terms energy: -154.974929 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -557.855351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380693 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.617 local terms energy: -151.950333 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -535.131852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.131852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360530 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.047 local terms energy: -147.552246 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -492.507145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992095 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.149 local terms energy: -136.370051 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -506.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246545 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -139.243 Base-Backbone interact. energy: 3.522 local terms energy: -131.102576 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -480.526220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108519 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.354 local terms energy: -120.971092 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.980 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -605.086725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388611 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.240 local terms energy: -165.775350 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -595.800514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.800514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131994 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.000 local terms energy: -168.437066 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.583 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -581.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151790 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.243 local terms energy: -159.289698 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -574.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905822 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.293 local terms energy: -158.172547 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.468 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -567.875297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351277 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.044 local terms energy: -149.544559 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -542.696165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.696165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893396 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.004 local terms energy: -144.016240 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -550.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849000 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -154.997 Base-Backbone interact. energy: 2.613 local terms energy: -145.535198 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.659 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -508.396247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237376 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -135.784 Base-Backbone interact. energy: -2.441 local terms energy: -132.832711 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -502.294799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934405 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -131.245 Base-Backbone interact. energy: 0.213 local terms energy: -131.472568 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -479.368331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096958 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.421 local terms energy: -138.054085 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -592.857197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242190 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.002 local terms energy: -167.056415 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -596.658746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870653 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.000 local terms energy: -159.165633 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.672 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: 420 Temperature: 1.000000 Total energy: -584.841342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272850 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.081 local terms energy: -155.085495 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -568.007691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055680 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.242 local terms energy: -145.483323 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -560.460774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150269 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -150.473832 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -536.702609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421720 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.016 local terms energy: -143.168563 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -548.839713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478967 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.335 local terms energy: -140.985914 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.581 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -504.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284291 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -143.071 Base-Backbone interact. energy: -1.165 local terms energy: -133.063411 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -476.817519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.052946 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.306 local terms energy: -131.845227 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -466.971927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.933107 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -134.036 Base-Backbone interact. energy: 0.600 local terms energy: -108.989598 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -593.598152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798295 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.006 local terms energy: -162.217300 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.171461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414373 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.687742 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -589.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351230 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.003 local terms energy: -161.010632 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -575.596542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891576 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.589 local terms energy: -150.994637 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -563.406066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715859 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.002 local terms energy: -155.761833 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -551.444732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640746 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.012 local terms energy: -153.351617 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -531.424691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648553 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -144.279 Base-Backbone interact. energy: 0.509 local terms energy: -136.477370 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -483.566182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.063685 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.056 local terms energy: -139.962410 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.684 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -498.771781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.771781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421767 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -139.172 Base-Backbone interact. energy: 1.823 local terms energy: -136.885952 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -452.266589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.266589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.882497 (E_RNA) where: Base-Base interactions energy: -333.771 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.254 local terms energy: -119.857894 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -587.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855222 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.043 local terms energy: -158.150969 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -584.578558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789196 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.001 local terms energy: -154.201170 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -590.480738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794220 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.527 local terms energy: -164.349403 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -578.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306630 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.042 local terms energy: -153.443303 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.234 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478277 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.004 local terms energy: -145.352246 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.330 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -555.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120883 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.200 local terms energy: -139.409525 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -543.565078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950740 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.002 local terms energy: -135.879700 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -488.127085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.915875 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.294 local terms energy: -133.990504 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -479.522499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868372 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -127.370 Base-Backbone interact. energy: -1.171 local terms energy: -136.678872 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -480.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817919 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -128.249 Base-Backbone interact. energy: -1.607 local terms energy: -128.911350 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -589.801553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030474 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.007 local terms energy: -159.819337 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -591.738696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942677 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.002 local terms energy: -164.114700 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.755 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -569.022711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153218 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.002 local terms energy: -162.341473 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286693 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.336091 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.638 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: 423 Temperature: 1.100000 Total energy: -573.482297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825745 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.300333 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -555.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173382 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.008 local terms energy: -148.513846 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -50.396 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -538.559763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865304 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.003 local terms energy: -136.507242 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -495.238432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099324 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.333 local terms energy: -121.846621 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -483.892291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854298 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.108 local terms energy: -121.842774 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -481.022370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.022370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.328132 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.085 local terms energy: -126.589937 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -591.637546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814036 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.253953 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.357 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: 424 Temperature: 0.950000 Total energy: -587.621096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.621096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979039 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -168.210227 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -573.540582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678197 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -160.047 Base-Backbone interact. energy: 1.716 local terms energy: -157.447976 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.138 (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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.533367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775438 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.333 local terms energy: -154.878820 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.540186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234926 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.164 local terms energy: -162.549201 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.049 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -545.649895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778983 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -150.623 Base-Backbone interact. energy: 0.148 local terms energy: -140.058225 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -539.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822429 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -151.553 Base-Backbone interact. energy: 1.495 local terms energy: -143.510352 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.555 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -501.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968643 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.092 local terms energy: -131.514636 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 2.478 (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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -478.774987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.985803 (E_RNA) where: Base-Base interactions energy: -370.382 where: short stacking energy: -128.303 Base-Backbone interact. energy: 0.673 local terms energy: -110.276496 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -468.314620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.314620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.205617 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -122.026 Base-Backbone interact. energy: 0.657 local terms energy: -129.400906 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -600.587674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697183 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.454 local terms energy: -165.574469 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -46.717 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -587.013928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207193 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -161.486 Base-Backbone interact. energy: 0.346 local terms energy: -163.623596 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -585.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087641 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.006 local terms energy: -162.037596 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841990 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.179588 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -569.256919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480240 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.008 local terms energy: -149.894409 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -558.704775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.704775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084013 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.001 local terms energy: -147.460156 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -540.260231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657085 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.208 local terms energy: -133.639379 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -488.556863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.139278 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -134.661 Base-Backbone interact. energy: 0.329 local terms energy: -129.073850 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -495.866908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995682 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -133.881 Base-Backbone interact. energy: 1.184 local terms energy: -135.186364 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -38.932 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -469.164485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.164485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.507109 (E_RNA) where: Base-Base interactions energy: -348.987 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.522 local terms energy: -123.459006 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -591.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769450 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.005 local terms energy: -163.982804 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.739 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: 426 Temperature: 0.950000 Total energy: -585.697351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945877 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.240 local terms energy: -166.133641 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.131683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588435 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.018 local terms energy: -165.393895 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -577.490345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682208 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.001 local terms energy: -145.868974 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468312 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.001 local terms energy: -156.538880 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -553.723687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.723687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223867 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.075 local terms energy: -149.486798 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -543.903252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101386 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.000 local terms energy: -140.776151 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -490.156245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.156245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423084 (E_RNA) where: Base-Base interactions energy: -357.118 where: short stacking energy: -127.390 Base-Backbone interact. energy: -1.247 local terms energy: -136.409540 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -510.880176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.880176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773933 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -136.642 Base-Backbone interact. energy: -1.535 local terms energy: -147.212502 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -478.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.416440 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -124.626 Base-Backbone interact. energy: 0.351 local terms energy: -128.810116 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -599.670359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033097 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.050 local terms energy: -168.030816 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -582.370306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440706 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.043 local terms energy: -154.102900 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -585.727266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334077 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.001 local terms energy: -168.095592 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -52.729 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -577.080943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364962 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.000 local terms energy: -155.069343 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.440103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768592 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.000 local terms energy: -159.592608 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -555.912686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272551 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -153.285 Base-Backbone interact. energy: 1.170 local terms energy: -148.519250 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -543.852584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782379 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.166 local terms energy: -145.762324 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.696 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -504.098450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623240 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -135.397 Base-Backbone interact. energy: -0.026 local terms energy: -133.357457 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -465.064777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.064777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549864 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -125.933 Base-Backbone interact. energy: 0.796 local terms energy: -120.935613 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -35.024 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -486.223626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360749 (E_RNA) where: Base-Base interactions energy: -377.093 where: short stacking energy: -127.633 Base-Backbone interact. energy: 2.021 local terms energy: -112.289107 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -587.395797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759659 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.047 local terms energy: -155.924934 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.392290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642147 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -161.847 Base-Backbone interact. energy: 1.386 local terms energy: -159.528561 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -583.757160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284099 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.002 local terms energy: -164.326764 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -577.846486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149959 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.002 local terms energy: -159.426607 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -565.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446549 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -165.463 Base-Backbone interact. energy: 0.088 local terms energy: -147.640582 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.607322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887675 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -148.502034 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -505.096935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362704 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.424 local terms energy: -140.789569 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -544.943379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.943379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067678 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.385 local terms energy: -148.331136 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -495.578926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.950677 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.917 local terms energy: -134.574853 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -471.624222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.181426 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.101 local terms energy: -119.913735 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -600.864597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.368427 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -165.364 Base-Backbone interact. energy: -1.066 local terms energy: -173.020143 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -582.447687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546158 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -165.449 Base-Backbone interact. energy: 0.235 local terms energy: -158.076567 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129509 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -163.334860 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -567.489078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732081 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.239 local terms energy: -147.911374 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -571.852896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058389 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.835532 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -48.614 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: 429 Temperature: 1.150000 Total energy: -561.701527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.088843 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.880191 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -520.012600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.012600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.813309 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -135.887 Base-Backbone interact. energy: 0.943 local terms energy: -138.637817 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -495.491833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610213 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -134.234 Base-Backbone interact. energy: -2.423 local terms energy: -128.923564 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -534.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424081 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.059 local terms energy: -142.762465 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.994 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -477.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.672377 (E_RNA) where: Base-Base interactions energy: -353.479 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.733 local terms energy: -127.459743 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -595.376942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658581 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.023 local terms energy: -167.536213 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998802 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.279 local terms energy: -164.386546 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.364594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499319 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -164.385753 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -575.937417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525818 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.000 local terms energy: -161.771222 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.920988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064750 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.005 local terms energy: -158.703734 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -560.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974588 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -147.770995 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.048 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -512.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634128 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.093 local terms energy: -140.214538 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -507.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.956027 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -142.763 Base-Backbone interact. energy: 1.717 local terms energy: -116.684762 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.348 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -542.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558381 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -143.545 Base-Backbone interact. energy: 0.747 local terms energy: -147.344510 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -50.171 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -481.860894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.860894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424803 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.471 local terms energy: -127.764571 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.124402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248246 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -171.414345 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -590.205708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477918 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -165.805875 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -581.811341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244179 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.002 local terms energy: -160.545330 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -581.311168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656592 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.587 local terms energy: -166.008553 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.739737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507495 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.019 local terms energy: -161.383035 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.073 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -564.581096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007011 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.469 local terms energy: -152.532582 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -513.157084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683002 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.858 local terms energy: -135.344885 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -554.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506668 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.332 local terms energy: -139.447661 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 1.025 (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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -488.516993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410616 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.235 local terms energy: -131.188796 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -465.474944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.474944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447675 (E_RNA) where: Base-Base interactions energy: -350.784 where: short stacking energy: -122.886 Base-Backbone interact. energy: 0.583 local terms energy: -116.245946 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.895 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -591.708187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158805 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.003 local terms energy: -169.762002 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -592.624036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858700 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.002 local terms energy: -165.650667 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.922 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -582.147186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262074 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.292 local terms energy: -157.380738 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -570.120221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373666 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.001 local terms energy: -153.863549 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -568.265438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554513 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -154.076972 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -51.014 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: 432 Temperature: 1.150000 Total energy: -565.441644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260593 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.000 local terms energy: -159.464452 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.780 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -552.284843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621577 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.004 local terms energy: -146.714427 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -499.120763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.120763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.317695 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -136.502 Base-Backbone interact. energy: 2.868 local terms energy: -127.680284 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -491.742441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764357 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -136.916 Base-Backbone interact. energy: 1.100 local terms energy: -133.260847 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -488.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611128 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.798 local terms energy: -124.244847 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.960 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.369861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569953 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.005 local terms energy: -159.710442 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -589.960380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003070 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.281 local terms energy: -160.700346 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -583.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331626 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.085 local terms energy: -162.594908 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -574.988422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233949 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.055483 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -574.410671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.410671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707529 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.049 local terms energy: -156.764038 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -560.548401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166722 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.003 local terms energy: -145.247649 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.679 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -560.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145162 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.008 local terms energy: -145.659066 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -487.692459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.692459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430549 (E_RNA) where: Base-Base interactions energy: -352.858 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.030 local terms energy: -135.542605 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -35.032 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -481.228239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.201833 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.616 local terms energy: -121.519406 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -469.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547684 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -139.403 Base-Backbone interact. energy: 0.155 local terms energy: -119.369785 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -598.976080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.174938 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.002 local terms energy: -168.952899 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -589.462674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988182 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.042 local terms energy: -169.601279 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -583.936271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169893 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.004 local terms energy: -166.918096 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -567.060168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869160 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -151.949435 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -585.053405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433293 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.447062 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.299759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836812 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -155.575 Base-Backbone interact. energy: 0.356 local terms energy: -156.482396 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -557.584705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083600 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.239 local terms energy: -152.070424 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.112 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -500.788291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744169 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.032 local terms energy: -123.854221 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -471.946000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.226294 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -120.559 Base-Backbone interact. energy: 0.353 local terms energy: -135.815611 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -34.273 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -478.994668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.994668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.587740 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -131.912 Base-Backbone interact. energy: 2.105 local terms energy: -127.640898 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -589.481675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622965 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.001 local terms energy: -164.191333 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052324 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.122 local terms energy: -160.466909 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -585.483650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830400 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.041 local terms energy: -166.731528 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.952534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393626 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.453 local terms energy: -162.388294 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.182 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -559.549961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552055 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.000 local terms energy: -153.907489 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -568.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171481 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.455 local terms energy: -160.399787 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -554.032705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022461 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -136.144493 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -503.059911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667702 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.356 local terms energy: -127.825743 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -481.274247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809416 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.991 local terms energy: -117.063695 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.653 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -479.336358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064894 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -131.560 Base-Backbone interact. energy: 1.566 local terms energy: -125.103353 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -594.801972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008931 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -163.860898 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.741 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -590.897312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122799 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -156.747198 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.782 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -574.002596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042140 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.044 local terms energy: -151.250932 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -565.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462481 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.172 local terms energy: -152.004073 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.415 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -558.956783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234346 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.700 local terms energy: -144.811106 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -565.669444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.117445 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.869226 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -523.091865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689470 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -141.664 Base-Backbone interact. energy: -2.359 local terms energy: -137.298951 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.245 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -548.863570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166655 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.010 local terms energy: -136.837151 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -486.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.062728 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -128.274 Base-Backbone interact. energy: -1.082 local terms energy: -119.003717 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -462.366834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.366834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856454 (E_RNA) where: Base-Base interactions energy: -352.364 where: short stacking energy: -135.487 Base-Backbone interact. energy: 1.199 local terms energy: -113.691795 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -592.448789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803344 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.922 local terms energy: -161.552131 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -587.087078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381303 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.359185 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -576.503522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938985 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.289 local terms energy: -162.707268 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -566.673783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963755 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.249 local terms energy: -147.820249 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.544 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -558.273869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601240 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.000 local terms energy: -142.836203 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.554 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: 437 Temperature: 1.150000 Total energy: -563.597856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976361 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.000 local terms energy: -154.098798 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -514.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185293 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.116 local terms energy: -137.506464 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -535.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.303870 (E_RNA) where: Base-Base interactions energy: -396.017 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.002 local terms energy: -142.339433 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -493.375843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319050 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -134.787 Base-Backbone interact. energy: 2.203 local terms energy: -123.403036 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -469.026061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239319 (E_RNA) where: Base-Base interactions energy: -351.048 where: short stacking energy: -129.051 Base-Backbone interact. energy: 0.958 local terms energy: -122.149989 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -596.861756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938318 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.241 local terms energy: -166.172884 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -584.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847483 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.451 local terms energy: -156.913220 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -578.485600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647063 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.001 local terms energy: -158.856440 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -570.328144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406647 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.128 local terms energy: -152.285076 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.201 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -579.337607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397614 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.009 local terms energy: -149.813532 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -540.358797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670895 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.001 local terms energy: -137.152561 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -551.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088661 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.634 local terms energy: -147.228873 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -501.131496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.131496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.985014 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -122.789 Base-Backbone interact. energy: -1.014 local terms energy: -138.977469 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -483.336438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876976 (E_RNA) where: Base-Base interactions energy: -344.220 where: short stacking energy: -131.323 Base-Backbone interact. energy: -1.020 local terms energy: -140.637227 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -475.738043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.738043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368893 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -124.193 Base-Backbone interact. energy: -1.749 local terms energy: -124.068088 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -592.708786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349398 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.472326 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.365 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -592.773991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248152 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.157 local terms energy: -165.088757 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -583.047206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255926 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.001 local terms energy: -158.807417 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.678691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345051 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.001 local terms energy: -167.061290 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -565.753881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879367 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.619 local terms energy: -144.707203 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.467295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794852 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -142.407958 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -540.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248545 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.002 local terms energy: -138.928473 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -45.772 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -499.698570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.998222 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -138.634 Base-Backbone interact. energy: 0.612 local terms energy: -119.265753 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -501.410245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.410245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.710877 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.214 local terms energy: -130.776833 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -470.325884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382113 (E_RNA) where: Base-Base interactions energy: -344.363 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.629 local terms energy: -129.389567 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.103712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204463 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.000 local terms energy: -163.182514 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.911 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344091 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -158.223139 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -586.391178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604180 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.004 local terms energy: -163.075059 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -581.257976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290110 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.760462 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -574.104426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319497 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.004 local terms energy: -154.636637 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.665 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: 440 Temperature: 1.150000 Total energy: -568.206838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569103 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.003 local terms energy: -164.523354 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -561.041679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379981 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.025 local terms energy: -150.668013 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.650 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -508.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941102 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -139.009 Base-Backbone interact. energy: 0.618 local terms energy: -132.443023 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -496.741875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313669 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -132.072 Base-Backbone interact. energy: 1.014 local terms energy: -127.350803 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.952 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -466.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.084718 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.483 local terms energy: -121.360698 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -593.544113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021664 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.173 local terms energy: -172.140708 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -52.376 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: 441 Temperature: 0.950000 Total energy: -588.566524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678378 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -158.665582 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -47.975 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -579.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720841 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.122 local terms energy: -165.232135 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717189 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.013 local terms energy: -154.120857 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -584.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950348 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.160 local terms energy: -162.955418 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.856747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030967 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.011 local terms energy: -152.810343 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.811 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -558.061144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.243365 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.000 local terms energy: -150.434457 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -46.832 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -486.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922594 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -129.474 Base-Backbone interact. energy: 11.495 local terms energy: -139.579458 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -499.270317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471116 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.392 local terms energy: -129.537696 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -471.774991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111827 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -132.853 Base-Backbone interact. energy: -1.680 local terms energy: -117.807403 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -608.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169398 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -171.486468 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -590.157374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476586 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.211 local terms energy: -164.740076 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -579.319433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590339 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.122 local terms energy: -158.738365 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.008 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -568.796443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185415 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.001 local terms energy: -161.216848 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -566.307246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733060 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.008 local terms energy: -153.071058 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.382 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334467 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.004 local terms energy: -150.381694 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.239 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -494.489032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.489032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066417 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -135.284 Base-Backbone interact. energy: -1.170 local terms energy: -126.984419 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -546.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099756 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.001 local terms energy: -144.265096 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.987 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -494.989640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.989640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852541 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -135.635 Base-Backbone interact. energy: 0.449 local terms energy: -126.155206 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.340 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -489.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.525202 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.748 local terms energy: -122.483892 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.978263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218733 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -165.079287 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.955 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -591.086514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417518 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -161.398256 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -47.992 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -586.734132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935183 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.575 local terms energy: -168.225812 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -576.959185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243065 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.002 local terms energy: -155.020815 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -551.131442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508205 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.249 local terms energy: -139.360337 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -571.475748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696955 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.769191 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.239 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -496.092849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215981 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.040 local terms energy: -123.986322 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -36.333 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -511.094036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.094036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.913099 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.408 local terms energy: -131.320997 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -537.176987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619572 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.001 local terms energy: -135.867797 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.777 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -473.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022868 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.262 local terms energy: -124.811677 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.385099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710411 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.173 local terms energy: -169.127505 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580031 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.380725 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101580 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.003 local terms energy: -158.215352 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -580.875199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452484 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.242 local terms energy: -164.689210 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -576.013384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356189 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.002 local terms energy: -152.749173 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -559.971605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399076 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.009 local terms energy: -141.503996 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -506.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.950790 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -133.537 Base-Backbone interact. energy: 0.184 local terms energy: -123.420442 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -504.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513330 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -141.570 Base-Backbone interact. energy: 2.555 local terms energy: -117.018301 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -36.584 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -550.379745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.379745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737697 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.793 local terms energy: -147.128679 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -467.823616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.073046 (E_RNA) where: Base-Base interactions energy: -363.570 where: short stacking energy: -127.716 Base-Backbone interact. energy: 0.160 local terms energy: -106.757424 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.860799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171216 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.000 local terms energy: -170.144041 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.374 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -585.841762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302430 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.225767 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -583.440326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727923 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.000 local terms energy: -156.482794 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -577.024519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229119 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.002 local terms energy: -153.175798 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -565.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268709 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -142.688402 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -571.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848352 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.052 local terms energy: -154.521679 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -500.754388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.580013 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -140.757 Base-Backbone interact. energy: 0.740 local terms energy: -131.843671 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -537.017729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.017729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355139 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.122 local terms energy: -133.877975 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.343 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -472.781864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.470514 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -125.505 Base-Backbone interact. energy: -1.151 local terms energy: -110.786497 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -469.976251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308644 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -129.253 Base-Backbone interact. energy: 0.471 local terms energy: -119.315319 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -588.508856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630446 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.292 local terms energy: -158.850737 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.367 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -592.873696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982502 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.289 local terms energy: -155.944998 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.321 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -580.744515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224921 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.000 local terms energy: -161.104815 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -577.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399460 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.657722 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -563.727028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040944 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.001 local terms energy: -149.081315 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -554.492840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999800 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.015 local terms energy: -149.763356 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -550.792452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040915 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.000 local terms energy: -145.369907 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.858 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -479.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766575 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -126.797 Base-Backbone interact. energy: 5.398 local terms energy: -119.373595 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -485.420487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246657 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.727 local terms energy: -138.595991 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -39.579 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -490.774211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.446658 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -131.815 Base-Backbone interact. energy: 0.136 local terms energy: -126.190646 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -587.280381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475854 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.005 local terms energy: -162.276070 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -586.263446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374162 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.152833 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -587.187003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614685 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.002 local terms energy: -158.983193 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.303836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644331 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.008 local terms energy: -161.499674 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -573.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547374 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.009 local terms energy: -154.692626 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.833 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -552.922553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449924 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.245 local terms energy: -147.768201 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -554.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010392 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.001 local terms energy: -148.609626 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -484.040069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714167 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -127.924 Base-Backbone interact. energy: 2.401 local terms energy: -120.871396 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 1.674 (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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -481.376968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402625 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -136.636 Base-Backbone interact. energy: 0.740 local terms energy: -118.808907 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -485.739543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641747 (E_RNA) where: Base-Base interactions energy: -354.661 where: short stacking energy: -125.633 Base-Backbone interact. energy: 0.194 local terms energy: -134.174582 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -595.509677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715204 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.048 local terms energy: -164.616673 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.723 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: 448 Temperature: 0.950000 Total energy: -586.045265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276176 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.137 local terms energy: -161.660742 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -585.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268201 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.007 local terms energy: -162.841611 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -577.203760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606542 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.001 local terms energy: -151.850679 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -566.260360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577995 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.023 local terms energy: -145.573992 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -551.181894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563425 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.002 local terms energy: -146.990771 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.946 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -550.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760895 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.002 local terms energy: -141.758482 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -497.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227937 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.744 local terms energy: -130.325580 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -470.292987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.292987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387124 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -117.637 Base-Backbone interact. energy: -1.065 local terms energy: -123.725802 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -482.061485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.580801 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -134.018 Base-Backbone interact. energy: 0.606 local terms energy: -127.719532 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -597.288754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.288754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372334 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.000 local terms energy: -155.271586 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -590.735426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882553 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.287 local terms energy: -164.720756 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -586.236762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418693 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -156.591876 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -564.634854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894447 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -161.845 Base-Backbone interact. energy: 0.816 local terms energy: -147.331421 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.976 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -571.438595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774860 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.000 local terms energy: -157.676275 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -556.139901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306769 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.004 local terms energy: -146.327776 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -557.768149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560743 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.001 local terms energy: -141.512224 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -50.535 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -476.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.460605 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.697 local terms energy: -126.682283 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -477.118093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.118093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443996 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -121.685 Base-Backbone interact. energy: 0.773 local terms energy: -120.670939 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.204 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -475.529449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993027 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -138.136 Base-Backbone interact. energy: 4.363 local terms energy: -118.141121 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -595.543275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905951 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -170.503269 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -587.593641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752304 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.001 local terms energy: -162.379430 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.758348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615171 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.317 local terms energy: -163.664200 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -573.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150894 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.064 local terms energy: -156.929466 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.325341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881925 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.240 local terms energy: -163.719243 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -560.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110706 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.157 local terms energy: -155.199376 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -544.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475862 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.037 local terms energy: -136.083791 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -477.087782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.087782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678874 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -123.483 Base-Backbone interact. energy: -1.124 local terms energy: -131.484291 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -37.789 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -479.707069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973660 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -131.168 Base-Backbone interact. energy: 0.321 local terms energy: -122.848369 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -476.152748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691345 (E_RNA) where: Base-Base interactions energy: -343.972 where: short stacking energy: -127.386 Base-Backbone interact. energy: 0.004 local terms energy: -136.723591 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 4.539 (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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -596.932428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195572 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.000 local terms energy: -173.849986 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -589.430126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605069 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.008 local terms energy: -160.996240 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.824 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -586.159532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556909 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.157 local terms energy: -157.130593 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -570.620888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263127 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.032 local terms energy: -156.404241 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.642 (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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -570.272063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689733 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.247 local terms energy: -139.176817 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -560.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354915 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -151.895054 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -552.085579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245128 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -154.409 Base-Backbone interact. energy: 1.071 local terms energy: -145.986142 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.926 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -495.219851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.219851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.002152 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -132.403 Base-Backbone interact. energy: 0.111 local terms energy: -129.307650 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.611 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -486.173371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.173371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655370 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.815 local terms energy: -109.901666 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -468.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492367 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.353 local terms energy: -99.822828 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: 1.186 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -40.171 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.016960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283844 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.013 local terms energy: -160.919231 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.173 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -590.966551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026987 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.000 local terms energy: -162.037897 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -587.040927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651760 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.591 local terms energy: -166.531118 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.135 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -571.862409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.157358 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.142 local terms energy: -157.801228 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -564.731341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355132 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.234540 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.106 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.398442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.712118 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.001 local terms energy: -153.121357 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -554.669647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.867744 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.004 local terms energy: -146.697145 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -48.090 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -484.438790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.072998 (E_RNA) where: Base-Base interactions energy: -363.061 where: short stacking energy: -124.943 Base-Backbone interact. energy: -1.648 local terms energy: -122.751093 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -494.483636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983897 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -135.456 Base-Backbone interact. energy: 0.938 local terms energy: -123.629614 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.728 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: 452 Temperature: 1.350000 Total energy: -468.712849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.510311 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.426 local terms energy: -135.563834 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -595.740378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228930 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.001 local terms energy: -165.680091 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.531 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -592.692048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195456 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.004 local terms energy: -160.174338 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -582.102539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278624 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.001 local terms energy: -159.607827 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.946 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -562.455497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645083 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.030 local terms energy: -148.777359 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -556.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510311 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.003 local terms energy: -148.522875 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -564.566308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988090 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.238 local terms energy: -154.180363 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.025212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763316 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.004 local terms energy: -153.516300 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -492.088028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494023 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -142.245 Base-Backbone interact. energy: 1.224 local terms energy: -120.539276 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -501.394275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891841 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -139.151 Base-Backbone interact. energy: 1.129 local terms energy: -128.910026 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -502.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582645 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.549 local terms energy: -125.251304 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.903 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -595.750093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882079 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.002 local terms energy: -163.981720 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -592.296938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003654 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.008 local terms energy: -164.046374 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -52.831 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.281413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443100 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.945078 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.239 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -562.598396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936503 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.163 local terms energy: -145.271456 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.263 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -564.937329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234709 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.231 local terms energy: -160.399656 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -567.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179294 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.043 local terms energy: -144.029023 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.533 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -568.124363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126393 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.003 local terms energy: -159.377455 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.002 (S_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: 454 Temperature: 1.250000 Total energy: -490.031965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.613634 (E_RNA) where: Base-Base interactions energy: -363.730 where: short stacking energy: -130.094 Base-Backbone interact. energy: -1.638 local terms energy: -125.349347 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -501.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964758 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -133.061 Base-Backbone interact. energy: -2.430 local terms energy: -133.960534 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -488.698032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339573 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.170 local terms energy: -126.365259 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -600.725405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831333 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.042 local terms energy: -170.838171 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.746 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: 455 Temperature: 0.950000 Total energy: -588.342742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631090 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.000 local terms energy: -162.721770 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.538 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: 455 Temperature: 1.000000 Total energy: -580.930381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378526 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.005 local terms energy: -156.840889 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.970 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -586.919842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284541 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.000 local terms energy: -163.268599 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.387 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -567.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175595 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.004 local terms energy: -151.538114 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -562.222763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812394 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.002 local terms energy: -154.433558 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.078 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -555.229335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315038 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.019 local terms energy: -141.628764 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.548 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -504.760047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893978 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.315 local terms energy: -130.465856 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.690 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -487.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257364 (E_RNA) where: Base-Base interactions energy: -361.016 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.469 local terms energy: -129.772216 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -475.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.427449 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.917 local terms energy: -124.254770 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -601.764275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857570 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.354182 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -588.497824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687430 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.002 local terms energy: -162.543933 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -584.238734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546747 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.706916 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.841172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198995 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.579638 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.482 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -567.956077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368251 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.575 local terms energy: -151.454328 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -554.765186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961726 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.015 local terms energy: -141.157325 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -559.435828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975690 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.122 local terms energy: -142.384927 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.270 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -509.953281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.953281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586279 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.836 local terms energy: -127.273077 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -40.472 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -465.751600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.214232 (E_RNA) where: Base-Base interactions energy: -350.077 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.426 local terms energy: -119.711326 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -479.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.447181 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -131.984 Base-Backbone interact. energy: 0.137 local terms energy: -139.485361 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.776251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084178 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.000 local terms energy: -158.084409 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -588.739413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025004 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.000 local terms energy: -159.211724 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -588.367753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671513 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -161.896871 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.519 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -563.161672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624331 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.003 local terms energy: -147.068682 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.262355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513629 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.740 local terms energy: -149.092604 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -563.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267278 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.001 local terms energy: -147.050881 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.312 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -554.352814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772812 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.003 local terms energy: -138.588761 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -490.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882543 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.212 local terms energy: -115.836522 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -38.399 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -516.070519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189643 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -140.422 Base-Backbone interact. energy: 1.453 local terms energy: -129.431072 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -38.902 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -470.325615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122474 (E_RNA) where: Base-Base interactions energy: -350.958 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.672 local terms energy: -124.491912 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226758 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.537687 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.576 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: 458 Temperature: 0.950000 Total energy: -590.434852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591616 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.746985 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688918 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -157.965520 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -578.540284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041894 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.000 local terms energy: -159.446396 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.710870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004202 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -159.311 Base-Backbone interact. energy: 0.176 local terms energy: -161.367817 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.039 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -562.554767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359413 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -154.146772 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.799 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -556.840051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177488 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.002 local terms energy: -153.203554 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -503.107392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446292 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.592 local terms energy: -135.158235 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -495.406774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.406774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446616 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -140.153 Base-Backbone interact. energy: 4.787 local terms energy: -131.441342 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -499.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511040 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -140.782 Base-Backbone interact. energy: 3.053 local terms energy: -128.464546 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -593.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837693 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.212 local terms energy: -159.001438 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.488 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -581.404508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556876 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.009 local terms energy: -160.749063 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -582.161085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352186 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -149.771371 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -576.601565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679244 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.009 local terms energy: -158.553454 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -566.142557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482869 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.000 local terms energy: -157.964335 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -559.089938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.242963 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.007 local terms energy: -139.860961 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -49.690 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.121362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658147 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.001 local terms energy: -143.777417 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -495.653834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.496744 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -136.221 Base-Backbone interact. energy: -1.924 local terms energy: -130.938927 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -488.681452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901046 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -125.840 Base-Backbone interact. energy: -1.556 local terms energy: -120.216155 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -475.833779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.833779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562209 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.412 local terms energy: -131.462156 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -594.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996304 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.412 local terms energy: -171.669886 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.925 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.087455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358290 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -172.049041 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -581.070019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445916 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.163 local terms energy: -158.459157 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.895 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -581.739788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089333 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.007 local terms energy: -154.649248 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.019 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -569.334370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627915 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.084 local terms energy: -158.966895 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.778 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -557.740313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699105 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.010 local terms energy: -149.659565 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -48.654 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -549.025353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154060 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.000 local terms energy: -146.128656 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.654 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -506.049485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551756 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.287 local terms energy: -128.267801 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -502.671954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037861 (E_RNA) where: Base-Base interactions energy: -369.076 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.793 local terms energy: -134.168899 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.279 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -474.908062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.908140 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -118.574 Base-Backbone interact. energy: 5.449 local terms energy: -130.069598 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.665 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: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -601.355038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553568 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.000 local terms energy: -165.803006 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308835 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.587 local terms energy: -161.905404 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.130 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -593.882119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089721 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -164.689891 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.877 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -578.020031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307035 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.002 local terms energy: -156.059709 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.090 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: 461 Temperature: 1.100000 Total energy: -569.292045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.292045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526155 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.006 local terms energy: -151.022165 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.297 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: 461 Temperature: 1.150000 Total energy: -559.703110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984736 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -155.819 Base-Backbone interact. energy: 0.053 local terms energy: -151.460859 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.438279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715571 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.002 local terms energy: -143.698260 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -46.458 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -506.803018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.803018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.667137 (E_RNA) where: Base-Base interactions energy: -376.642 where: short stacking energy: -130.517 Base-Backbone interact. energy: -1.805 local terms energy: -129.220602 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -37.111 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -503.257384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.257384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060148 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.459 local terms energy: -133.530442 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -488.320950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124044 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -128.663 Base-Backbone interact. energy: 4.650 local terms energy: -129.691897 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.803 (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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.762994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875039 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.002 local terms energy: -163.829213 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -592.379621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640828 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.034115 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -582.464204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783653 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -159.416572 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -579.460927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531611 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.008 local terms energy: -151.852731 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.321974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377612 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.122 local terms energy: -163.585114 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -567.513041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844013 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.003 local terms energy: -151.084273 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.878 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476406 (E_RNA) where: Base-Base interactions energy: -406.237 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.334 local terms energy: -153.905284 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -514.655539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064711 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.844 local terms energy: -134.236502 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.801 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -503.204508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.204508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781492 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -137.017 Base-Backbone interact. energy: -1.114 local terms energy: -137.032849 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.684 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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -494.532455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720368 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -134.203 Base-Backbone interact. energy: -1.907 local terms energy: -132.656536 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 6.188 (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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -595.635231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922176 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.122 local terms energy: -160.310987 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -591.402603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770150 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.001 local terms energy: -167.393240 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -582.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627129 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.527 local terms energy: -157.805413 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -580.599655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686407 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.003 local terms energy: -156.487132 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.093 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: 463 Temperature: 1.100000 Total energy: -581.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340453 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.961650 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.159 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -562.186612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571692 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.577 local terms energy: -152.646567 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -544.806973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101225 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.249 local terms energy: -151.301063 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -493.720612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815413 (E_RNA) where: Base-Base interactions energy: -367.811 where: short stacking energy: -124.935 Base-Backbone interact. energy: 2.741 local terms energy: -130.745841 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -506.716329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.716329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353715 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -135.990 Base-Backbone interact. energy: 4.422 local terms energy: -138.890402 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.754 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -480.353397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.353397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.104826 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.602 local terms energy: -132.062506 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -594.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500352 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -165.507317 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -597.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554969 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.002 local terms energy: -168.582403 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -578.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805129 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.002 local terms energy: -154.143422 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -577.125199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297235 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.043 local terms energy: -157.173721 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024364 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.026 local terms energy: -149.285878 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.569 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -567.779054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305718 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.307235 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -542.076955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210318 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.011 local terms energy: -145.959397 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.658 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -512.607013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848329 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -135.181 Base-Backbone interact. energy: 2.271 local terms energy: -142.743546 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -491.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342066 (E_RNA) where: Base-Base interactions energy: -376.734 where: short stacking energy: -137.529 Base-Backbone interact. energy: 1.349 local terms energy: -116.957138 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -42.820 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -465.941496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.941496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.983698 (E_RNA) where: Base-Base interactions energy: -347.565 where: short stacking energy: -124.220 Base-Backbone interact. energy: -1.051 local terms energy: -119.367530 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -600.074478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272367 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -166.788634 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -586.422390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603899 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.001 local terms energy: -167.845998 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.536 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.821344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395026 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.290 local terms energy: -171.874450 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -580.919950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302457 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.158 local terms energy: -163.716678 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.980 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -567.223042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680485 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.016 local terms energy: -158.004030 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -561.902758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501330 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.001 local terms energy: -152.544869 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -551.880159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405017 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.000 local terms energy: -154.339579 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.857 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: 465 Temperature: 1.250000 Total energy: -512.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699667 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -140.699 Base-Backbone interact. energy: 1.909 local terms energy: -136.365842 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -506.733908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663541 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -139.461 Base-Backbone interact. energy: -1.751 local terms energy: -123.645375 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -477.030032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686828 (E_RNA) where: Base-Base interactions energy: -369.042 where: short stacking energy: -139.605 Base-Backbone interact. energy: 0.033 local terms energy: -109.677810 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -594.014755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285259 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -159.575 Base-Backbone interact. energy: 0.241 local terms energy: -164.765262 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.987912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419957 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.000 local terms energy: -162.852719 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.541 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -583.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984259 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.000 local terms energy: -160.737592 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -577.073866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179677 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.000 local terms energy: -162.116653 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.145194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560308 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.496 local terms energy: -157.039437 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.897 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -558.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064902 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.051 local terms energy: -154.128963 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -523.239230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.239230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531150 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -141.501 Base-Backbone interact. energy: 2.374 local terms energy: -147.386116 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -543.956291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238554 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.001 local terms energy: -144.998400 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.288 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -496.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.317786 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.116 local terms energy: -132.604800 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -479.210667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.210667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.701807 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -122.073 Base-Backbone interact. energy: 1.830 local terms energy: -124.314984 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -594.284767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360481 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.000 local terms energy: -158.114542 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -593.586721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977732 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.009 local terms energy: -159.367979 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -583.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485858 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.002 local terms energy: -154.059568 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -593.875319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274371 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.003 local terms energy: -161.432986 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -567.783913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243056 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.002 local terms energy: -156.113876 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -556.302665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945869 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.716993 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -527.225087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698817 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -143.049 Base-Backbone interact. energy: 4.476 local terms energy: -137.242311 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -506.948798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.948798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877885 (E_RNA) where: Base-Base interactions energy: -375.025 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.771 local terms energy: -132.082627 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.289 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -536.048805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483756 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.006 local terms energy: -133.575889 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -50.133 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -494.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656403 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -140.573 Base-Backbone interact. energy: 2.020 local terms energy: -107.005308 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -589.788204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916183 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.004 local terms energy: -163.988067 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.128 (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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -588.707337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993048 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.211 local terms energy: -164.931588 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -585.531635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720700 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.012 local terms energy: -157.038155 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.917 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -576.207578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747278 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.242 local terms energy: -162.229825 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -550.220886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.766732 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.280 local terms energy: -150.607876 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.335 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.604845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894664 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.436 local terms energy: -155.746737 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.888 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: 468 Temperature: 1.200000 Total energy: -507.476127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.462220 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.370 local terms energy: -142.073147 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -496.562362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351413 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -133.254 Base-Backbone interact. energy: -1.694 local terms energy: -119.266872 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -37.180 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -545.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992541 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.008 local terms energy: -144.170272 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.528 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -484.008996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.008996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.224451 (E_RNA) where: Base-Base interactions energy: -364.911 where: short stacking energy: -130.793 Base-Backbone interact. energy: 5.817 local terms energy: -126.130216 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -589.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027593 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.498 local terms energy: -166.354836 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -592.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883178 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.373735 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -577.565122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887805 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.025 local terms energy: -159.884088 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -570.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759074 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.000 local terms energy: -151.778659 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.288 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -574.612693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.425462 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.004 local terms energy: -154.308571 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -519.324445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.324445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912687 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.072 local terms energy: -132.794938 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151115 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -158.655 Base-Backbone interact. energy: 0.730 local terms energy: -145.527630 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -547.325787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568143 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.005 local terms energy: -151.881629 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -500.808938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.808938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030101 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -131.550 Base-Backbone interact. energy: 1.943 local terms energy: -136.060340 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -494.795423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.525366 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -133.070 Base-Backbone interact. energy: 3.752 local terms energy: -125.944034 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -38.821 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.231982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641188 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.007 local terms energy: -164.776848 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843781 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.001 local terms energy: -154.518215 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.997211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235522 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.211 local terms energy: -159.162798 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.841 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.021001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.308574 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.001 local terms energy: -153.934915 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -573.494546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026145 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.316605 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.945 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -523.457283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623885 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.612 local terms energy: -138.325169 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -38.453 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -555.216762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849612 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.396 local terms energy: -148.685364 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.935 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -548.403003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912653 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.024 local terms energy: -151.904294 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.356 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -492.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.588569 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -135.316 Base-Backbone interact. energy: 2.253 local terms energy: -133.919783 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.776 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -489.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536040 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -128.228 Base-Backbone interact. energy: 0.944 local terms energy: -132.070055 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -593.933822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139069 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.563008 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -47.786 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: 471 Temperature: 0.950000 Total energy: -591.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174172 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -165.167749 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.758 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: 471 Temperature: 1.000000 Total energy: -583.730052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243903 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.044 local terms energy: -162.034127 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.716 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -574.405313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660518 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.015 local terms energy: -159.024440 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -567.654329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129141 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.013 local terms energy: -158.739620 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.890 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -563.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389754 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.635 local terms energy: -148.422684 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.203 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -505.802820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414055 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -132.498 Base-Backbone interact. energy: -1.372 local terms energy: -142.805700 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -516.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259263 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.360 local terms energy: -131.796085 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.341 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -540.480377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.064545 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.008 local terms energy: -137.898029 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -464.196929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414992 (E_RNA) where: Base-Base interactions energy: -349.320 where: short stacking energy: -123.314 Base-Backbone interact. energy: -1.048 local terms energy: -115.046840 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.169218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418625 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.000 local terms energy: -168.327094 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.979 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -591.448012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957953 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.001 local terms energy: -169.543382 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -583.600758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706084 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.008 local terms energy: -158.323269 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -575.651693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035945 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.045 local terms energy: -157.237174 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -581.233407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448438 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.147385 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.222 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -561.059477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239566 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.003 local terms energy: -154.430382 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -512.735601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.153306 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.544 local terms energy: -135.713426 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -507.994453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590601 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.553 local terms energy: -131.316621 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -38.229 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -535.112447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604032 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.263 local terms energy: -130.748074 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.781 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -478.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851869 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.700 local terms energy: -135.525152 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -598.135293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261876 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.001 local terms energy: -159.785361 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.746 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -589.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956496 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.288 local terms energy: -167.867078 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -51.193 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: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -571.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455629 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.043 local terms energy: -157.432662 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.804 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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -571.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474091 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.288 local terms energy: -157.267015 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -566.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169358 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.242 local terms energy: -154.224938 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -51.472 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -556.704754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954538 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.002 local terms energy: -140.466160 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -47.017 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -521.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968218 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -143.995 Base-Backbone interact. energy: 1.289 local terms energy: -138.192611 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -547.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068005 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.002 local terms energy: -151.029724 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -482.805167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789011 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -128.465 Base-Backbone interact. energy: 1.244 local terms energy: -129.678414 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.881 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -496.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.235087 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.008 local terms energy: -129.069504 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -593.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574430 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.165 local terms energy: -169.512590 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -586.563007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303467 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.520 local terms energy: -161.998599 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -578.753353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942567 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.007 local terms energy: -160.277717 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -563.710551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175567 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -144.147186 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -564.456359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062141 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.290 local terms energy: -147.797090 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -550.556485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374575 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.001 local terms energy: -155.423117 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -554.457719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847710 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.156 local terms energy: -145.237829 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -47.773 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -524.460426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.460426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940765 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -139.176 Base-Backbone interact. energy: 1.569 local terms energy: -139.673791 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -43.623 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -482.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.842617 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -127.746 Base-Backbone interact. energy: 4.220 local terms energy: -124.538010 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -494.587475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.944322 (E_RNA) where: Base-Base interactions energy: -363.412 where: short stacking energy: -137.727 Base-Backbone interact. energy: 0.241 local terms energy: -137.773140 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -591.477338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635223 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.005 local terms energy: -156.528215 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.734 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -594.188592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525087 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -165.368504 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -586.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448728 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.058764 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.371 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -575.080159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250790 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.370905 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.295 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: 475 Temperature: 1.100000 Total energy: -562.038423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280920 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.413 local terms energy: -147.731211 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -563.953859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439770 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.123 local terms energy: -151.044398 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -548.715270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391785 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.041 local terms energy: -151.987951 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -511.723207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.723207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803088 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.055 local terms energy: -138.796710 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -42.647 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -491.780230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.188352 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.419 local terms energy: -133.684228 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -471.143753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.143753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209558 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -123.879 Base-Backbone interact. energy: -1.291 local terms energy: -114.731580 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554974 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -168.659 Base-Backbone interact. energy: 0.101 local terms energy: -179.462922 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -53.293 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -587.757406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078104 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.048 local terms energy: -159.309507 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -583.142016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488174 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.002 local terms energy: -164.631432 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258148 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.989387 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.998 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -571.965480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660741 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.000 local terms energy: -168.567861 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.658 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: 476 Temperature: 1.150000 Total energy: -558.240138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801718 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.002 local terms energy: -146.431208 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.868 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -517.552559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.063648 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -147.961 Base-Backbone interact. energy: -1.596 local terms energy: -126.641159 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.582 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -543.881598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004155 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.004 local terms energy: -138.523391 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -491.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830748 (E_RNA) where: Base-Base interactions energy: -355.352 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.066 local terms energy: -137.544648 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -461.974222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538493 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -127.714 Base-Backbone interact. energy: 0.548 local terms energy: -127.275064 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -600.557805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736465 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.001 local terms energy: -174.486557 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878924 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.011 local terms energy: -163.117195 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -578.711741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872177 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.043 local terms energy: -153.770234 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.466 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -581.037031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597761 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.352365 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.976513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197630 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.123 local terms energy: -158.816786 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -46.721 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -561.617853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327308 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.003 local terms energy: -157.370579 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -517.869966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654785 (E_RNA) where: Base-Base interactions energy: -395.679 where: short stacking energy: -148.983 Base-Backbone interact. energy: -1.447 local terms energy: -121.528878 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -556.005381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831833 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.331 local terms energy: -145.316417 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.502 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -492.259672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122249 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.870 local terms energy: -122.262761 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -473.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.253272 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -132.788 Base-Backbone interact. energy: 0.391 local terms energy: -114.447574 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -595.832131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479103 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.042 local terms energy: -162.284731 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -589.743629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058095 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.151 local terms energy: -168.213091 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -580.022829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160526 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.002 local terms energy: -153.626960 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -587.793547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129284 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.007 local terms energy: -160.942580 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.001 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: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -567.385416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517960 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.008 local terms energy: -151.804607 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -46.588 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -576.134793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791322 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.487 local terms energy: -157.466160 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -565.751333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.751333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.138999 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.212 local terms energy: -145.417541 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -504.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170141 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -139.898 Base-Backbone interact. energy: 1.562 local terms energy: -127.693262 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -37.975 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: 478 Temperature: 1.300000 Total energy: -490.813564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.813564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176962 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.984 local terms energy: -127.055782 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -484.038334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.794669 (E_RNA) where: Base-Base interactions energy: -358.032 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.392 local terms energy: -126.371508 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -589.256211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392108 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.618 local terms energy: -159.198877 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -585.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343967 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -168.334 Base-Backbone interact. energy: 0.692 local terms energy: -156.918965 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -580.689287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805670 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.004 local terms energy: -153.935435 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -577.684834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068495 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.000 local terms energy: -155.723338 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -568.395211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969925 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.394570 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.692 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -566.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489028 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.001 local terms energy: -148.525206 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -51.860 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: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -556.526344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285177 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.004 local terms energy: -155.387565 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -515.585859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.137056 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.094 local terms energy: -122.652680 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -500.978736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.055797 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -132.899 Base-Backbone interact. energy: 5.563 local terms energy: -135.032808 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -488.117186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357853 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -136.431 Base-Backbone interact. energy: 2.734 local terms energy: -122.625078 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -589.412400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.412400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602231 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -166.241400 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -592.631308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840158 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.007 local terms energy: -159.358375 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -580.460424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701619 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.003 local terms energy: -153.705042 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -572.464604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172652 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -161.247 Base-Backbone interact. energy: 1.698 local terms energy: -151.908188 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.845 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.750026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846344 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.004 local terms energy: -161.377442 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -564.610709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808090 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.280 local terms energy: -143.746052 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -549.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404591 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.000 local terms energy: -154.575113 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -506.925550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.925550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.358570 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -136.292 Base-Backbone interact. energy: 0.900 local terms energy: -129.220260 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.245 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -499.565609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.978087 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -137.676 Base-Backbone interact. energy: -1.767 local terms energy: -130.062510 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -494.099139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.063352 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -139.833 Base-Backbone interact. energy: 0.532 local terms energy: -114.881316 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -36.304 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -597.102084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612264 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.005 local terms energy: -167.386610 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.999 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -586.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338968 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.000 local terms energy: -157.967340 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.287 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -582.254627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402607 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.125 local terms energy: -165.452326 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151768 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.243 local terms energy: -150.040857 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -568.957011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327922 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.041 local terms energy: -165.656240 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.610 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -562.867408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162238 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.105672 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -562.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082721 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.001 local terms energy: -148.831816 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -508.642897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133329 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -132.392 Base-Backbone interact. energy: 0.141 local terms energy: -142.808669 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -496.920466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809816 (E_RNA) where: Base-Base interactions energy: -369.619 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.141 local terms energy: -128.050048 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.928 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -483.836084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809708 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -125.796 Base-Backbone interact. energy: -1.545 local terms energy: -135.009370 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -597.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338501 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.042 local terms energy: -167.558923 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.778999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.778999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123588 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.000 local terms energy: -170.858028 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.609547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707906 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.000 local terms energy: -163.651307 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -581.937197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293335 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.123 local terms energy: -162.071778 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.084132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287119 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.172 local terms energy: -164.256152 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -566.181234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518854 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.023 local terms energy: -151.125427 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.739 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -580.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800118 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.004 local terms energy: -152.965168 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -494.827778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003412 (E_RNA) where: Base-Base interactions energy: -373.848 where: short stacking energy: -134.236 Base-Backbone interact. energy: 2.122 local terms energy: -124.277037 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -488.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250792 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -136.090 Base-Backbone interact. energy: -1.262 local terms energy: -114.396660 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.165 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -492.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.865201 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.083 local terms energy: -115.116475 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.086 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -594.238471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281890 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -169.377875 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -597.777775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858787 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.157 local terms energy: -171.137446 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.076 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: 483 Temperature: 1.000000 Total energy: -585.710900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244542 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -159.653630 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -578.161279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576126 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.044 local terms energy: -151.311103 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.415 (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: 483 Temperature: 1.100000 Total energy: -575.748987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847098 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.003 local terms energy: -154.252049 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -569.847192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371658 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.000 local terms energy: -158.212133 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -567.658944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040481 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.001 local terms energy: -160.498603 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -488.095268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.095268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799573 (E_RNA) where: Base-Base interactions energy: -353.069 where: short stacking energy: -129.057 Base-Backbone interact. energy: 2.584 local terms energy: -140.315225 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -494.806051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.806051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116362 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.473 local terms energy: -139.202345 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -37.674 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -473.532828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.532828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111597 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.130 local terms energy: -123.384120 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -595.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694438 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.008 local terms energy: -166.812305 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -594.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738653 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.042 local terms energy: -160.945802 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -581.422149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656180 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -158.026812 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -576.462812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650795 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.122 local terms energy: -160.380763 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -52.150 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: 484 Temperature: 1.100000 Total energy: -571.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101952 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.156 local terms energy: -154.594148 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -563.222920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605269 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.000 local terms energy: -149.736775 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -492.547925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928965 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.259 local terms energy: -126.452338 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -549.542837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007892 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.000 local terms energy: -141.054351 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.420 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -497.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.808715 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -133.918 Base-Backbone interact. energy: 4.205 local terms energy: -122.686975 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -474.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.594067 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -129.256 Base-Backbone interact. energy: 1.243 local terms energy: -128.298273 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.497591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600833 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.124 local terms energy: -161.058939 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -594.289168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822092 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.004 local terms energy: -159.488934 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.060 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -584.676294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918344 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.032 local terms energy: -165.188510 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896661 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.002 local terms energy: -163.584077 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -564.953519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487710 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.043 local terms energy: -143.776986 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.500 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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -565.278839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882015 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -144.711541 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.444 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -508.344232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.360423 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -131.594 Base-Backbone interact. energy: -1.044 local terms energy: -142.751391 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -497.120733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.661477 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -138.693 Base-Backbone interact. energy: 1.113 local terms energy: -118.856014 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -546.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011366 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -151.141 Base-Backbone interact. energy: 0.159 local terms energy: -142.886761 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -479.175008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.780155 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -136.136 Base-Backbone interact. energy: 1.264 local terms energy: -120.386635 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -38.880 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -598.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500512 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.123 local terms energy: -168.037488 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -50.861 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -587.800224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466155 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.042 local terms energy: -160.142920 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -585.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229765 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.280 local terms energy: -167.139611 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.609 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -571.724334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877855 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.257 local terms energy: -158.873222 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.493 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -569.454709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738912 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.122 local terms energy: -151.328655 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -48.667 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -559.316230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665641 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.280 local terms energy: -149.437101 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.951 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -514.997432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.997432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802602 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -134.837 Base-Backbone interact. energy: 1.396 local terms energy: -130.006898 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -39.424 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -501.327521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.307535 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.488 local terms energy: -134.766082 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -530.767085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094329 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.580 local terms energy: -133.128097 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.703 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -467.743463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368521 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.194 local terms energy: -120.697930 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -598.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530265 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.280 local terms energy: -160.272318 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -587.543361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710345 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.080453 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -580.898615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035502 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.004 local terms energy: -170.032993 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -583.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763652 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.156 local terms energy: -157.588185 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.336 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -561.851843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180353 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.001 local terms energy: -138.608035 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -519.835414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762681 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.684 local terms energy: -126.253290 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -567.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833669 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.042 local terms energy: -145.225664 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -544.753721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459615 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.043 local terms energy: -138.787517 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -506.140571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864963 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.495 local terms energy: -139.562061 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.805 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: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -472.992533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.992533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.306286 (E_RNA) where: Base-Base interactions energy: -348.177 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.013 local terms energy: -128.116817 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -594.395325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743975 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.000 local terms energy: -162.346091 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -591.314313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547705 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.617 local terms energy: -166.053840 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -580.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853961 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.041 local terms energy: -151.071029 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.744937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965722 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.000 local terms energy: -166.346567 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.590 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -530.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063137 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.222 local terms energy: -150.622295 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -550.548431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935099 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.001 local terms energy: -144.407090 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -551.143383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277506 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.001 local terms energy: -153.263827 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -547.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310781 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.004 local terms energy: -156.258646 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.631 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -491.030246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036160 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -135.537 Base-Backbone interact. energy: -2.517 local terms energy: -125.779830 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.905 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -480.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104244 (E_RNA) where: Base-Base interactions energy: -344.873 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.957 local terms energy: -137.274926 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -599.247558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429781 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -163.510783 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -583.283078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806345 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.001 local terms energy: -161.441340 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -44.968 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -586.508691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707970 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.004 local terms energy: -161.184357 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.892 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -568.636740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263450 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.124 local terms energy: -147.331530 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.370 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: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -530.987373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748649 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.854 local terms energy: -145.904173 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -41.789 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -566.749602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233641 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.041 local terms energy: -156.110890 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -551.245303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351905 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.001 local terms energy: -151.721561 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -500.179409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261340 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.888 local terms energy: -125.221655 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -537.851632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325138 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.028 local terms energy: -139.628298 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -44.835 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -490.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093033 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.503 local terms energy: -118.956274 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -38.347 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: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -597.485986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649949 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -163.476728 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -49.235 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -589.695455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830596 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.004 local terms energy: -156.423047 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.936839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234945 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.305 local terms energy: -173.318135 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -578.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419965 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.003 local terms energy: -149.100156 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -45.763 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: 490 Temperature: 1.100000 Total energy: -561.716826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919662 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.591 local terms energy: -147.274445 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -529.084493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406681 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.201 local terms energy: -137.880505 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -560.375196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726494 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.218 local terms energy: -151.867296 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -510.012770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872328 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -134.449 Base-Backbone interact. energy: -1.274 local terms energy: -144.182047 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -39.100 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -536.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759166 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -154.082 Base-Backbone interact. energy: 0.317 local terms energy: -141.187519 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -491.292475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.625076 (E_RNA) where: Base-Base interactions energy: -363.377 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.681 local terms energy: -130.677544 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -588.816172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115901 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.202680 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -587.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300973 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.002 local terms energy: -164.735480 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -581.872674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104891 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -156.089485 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.205 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -581.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.585590 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.499289 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -561.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276602 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.125 local terms energy: -144.795132 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -552.233819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650838 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.004 local terms energy: -137.070666 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -47.187 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -514.996833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.232259 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.548 local terms energy: -140.588388 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.235 (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: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -549.365281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931771 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.002 local terms energy: -150.984081 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -497.455660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.455660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.185374 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -134.352 Base-Backbone interact. energy: -1.531 local terms energy: -140.994991 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -486.785381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974802 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.732 local terms energy: -115.991429 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -592.980887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195571 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.009 local terms energy: -159.954624 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -595.002115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275529 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.282542 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.597274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058065 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.166 local terms energy: -167.637525 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.672 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -576.295378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570657 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.124124 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -564.320865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970091 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.200 local terms energy: -150.916499 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -557.623566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183774 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.005 local terms energy: -160.066260 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -46.173 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -552.904148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680680 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.002 local terms energy: -147.202663 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.015 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -493.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688127 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -126.349 Base-Backbone interact. energy: 1.302 local terms energy: -136.479396 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -488.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762623 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -129.133 Base-Backbone interact. energy: -1.888 local terms energy: -124.130624 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -496.752060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258523 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -122.942 Base-Backbone interact. energy: -1.256 local terms energy: -127.537916 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.697 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -598.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639039 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.005 local terms energy: -166.638304 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -589.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099131 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.003 local terms energy: -164.060345 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.935 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -582.274566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407206 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.295 local terms energy: -159.775852 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -586.794272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940942 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.004 local terms energy: -154.709839 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -566.853000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970967 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.828687 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -563.588309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.616869 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.003 local terms energy: -151.744284 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -553.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821039 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.001 local terms energy: -149.260069 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.692 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -499.463341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.463341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151937 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -129.101 Base-Backbone interact. energy: 1.845 local terms energy: -131.712311 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.605 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: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -505.391478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.202648 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.760 local terms energy: -125.848795 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -483.353713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.171965 (E_RNA) where: Base-Base interactions energy: -356.927 where: short stacking energy: -130.452 Base-Backbone interact. energy: 1.385 local terms energy: -128.629709 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -38.187 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -595.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013854 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.587 local terms energy: -160.597674 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -589.778427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048546 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.001 local terms energy: -167.517844 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -583.632454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948147 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.018 local terms energy: -157.644083 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -579.606223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203882 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.295 local terms energy: -159.663229 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.987 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -560.407976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716634 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.122 local terms energy: -151.346002 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.566 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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -562.972578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659617 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.004 local terms energy: -148.787133 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.738 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -559.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868577 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.287 local terms energy: -156.476257 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -508.425514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.199631 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.058 local terms energy: -131.141323 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -492.177425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.177425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090216 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -131.261 Base-Backbone interact. energy: 1.335 local terms energy: -136.609785 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -490.900365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.900365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.368404 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -127.340 Base-Backbone interact. energy: 1.229 local terms energy: -129.381196 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -39.913 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -589.808499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875164 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.418761 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.682 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -586.363203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507333 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -160.263858 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.285 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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -587.507305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774999 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.650 local terms energy: -164.432047 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -572.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222159 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.046 local terms energy: -150.773215 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.075 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -581.496171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002231 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.152 local terms energy: -159.150574 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -560.344191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509119 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.001 local terms energy: -142.282781 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.931 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -547.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468671 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.041 local terms energy: -145.382946 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -49.364 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -497.990206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.990206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.609174 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.083 local terms energy: -131.620144 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -470.613746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.613746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.151046 (E_RNA) where: Base-Base interactions energy: -361.307 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.144 local terms energy: -111.700106 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -487.575459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745434 (E_RNA) where: Base-Base interactions energy: -355.131 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.143 local terms energy: -134.471087 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -590.217980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653699 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.009 local terms energy: -166.041046 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.227473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750142 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.226 local terms energy: -167.472099 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.355185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522029 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.239 local terms energy: -161.350082 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -573.897619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243464 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.001 local terms energy: -160.365513 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.431 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -570.709810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.709810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404106 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.004 local terms energy: -154.449299 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.224 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -567.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369684 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.002 local terms energy: -148.050001 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.517 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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -558.175680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803521 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.001 local terms energy: -151.919571 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.743 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -497.621387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.621387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688019 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.283 local terms energy: -138.248750 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -39.404 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: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -478.991389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097815 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -130.482 Base-Backbone interact. energy: -0.922 local terms energy: -126.558511 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -35.808 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -467.882955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.882955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388978 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.876 local terms energy: -126.298304 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.105 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: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625540 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.000 local terms energy: -164.109639 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.635029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851336 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.042 local terms energy: -158.958921 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -578.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398238 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.007 local terms energy: -158.844698 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.854 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414430 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -156.967915 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.404 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -571.966655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233905 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.333 local terms energy: -146.324267 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.993 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: 497 Temperature: 1.150000 Total energy: -556.491122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756786 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.003 local terms energy: -150.251778 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -47.559 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -551.618310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.098946 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.003 local terms energy: -146.751431 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.510 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -499.584805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.584805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417174 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -133.492 Base-Backbone interact. energy: 2.013 local terms energy: -132.151181 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -475.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.537689 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.638 local terms energy: -127.074472 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -481.369241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712927 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -135.340 Base-Backbone interact. energy: 10.211 local terms energy: -121.753237 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.927 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -591.637975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798687 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.668315 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -579.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965821 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.941149 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.288 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -583.432050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699217 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.025 local terms energy: -158.137119 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -589.385364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562815 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -156.163393 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -560.261327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459533 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.361 local terms energy: -149.659029 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -559.935379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.249694 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.004 local terms energy: -159.034377 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -554.951233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385860 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.041 local terms energy: -145.652530 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -494.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.629567 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -129.372 Base-Backbone interact. energy: 2.135 local terms energy: -129.656737 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.172 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: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -500.997869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.997869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521465 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.303 local terms energy: -137.953813 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -471.179494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.179494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009625 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -136.273 Base-Backbone interact. energy: 2.283 local terms energy: -125.148995 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -594.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479202 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.122 local terms energy: -160.665033 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -583.874909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047425 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.053 local terms energy: -154.619584 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -576.565279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701289 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.008 local terms energy: -153.290661 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -571.556199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747067 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.588 local terms energy: -150.588918 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.266 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -575.660917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965741 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.294 local terms energy: -158.351889 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -571.941111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086987 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.001 local terms energy: -143.441096 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.642 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -555.054668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318028 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.003 local terms energy: -138.956068 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -520.555988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.478026 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -132.056 Base-Backbone interact. energy: -2.155 local terms energy: -140.143156 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -480.556016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.556016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432447 (E_RNA) where: Base-Base interactions energy: -369.621 where: short stacking energy: -130.244 Base-Backbone interact. energy: 0.028 local terms energy: -111.839851 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -481.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.231311 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -131.238 Base-Backbone interact. energy: 0.140 local terms energy: -123.414751 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -601.411014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605620 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.279 local terms energy: -170.268830 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.998 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -592.743943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001742 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.000 local terms energy: -163.209499 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.415 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: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -581.133380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447235 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.001 local terms energy: -154.167117 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -579.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232134 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.936778 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.438542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798970 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.000 local terms energy: -159.530914 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.997 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: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -559.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359493 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.007 local terms energy: -148.631040 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.272 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -513.509552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976615 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.638 local terms energy: -140.124575 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -42.461 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -546.639794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.000476 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.006 local terms energy: -146.668434 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -465.442871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.697060 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -122.544 Base-Backbone interact. energy: 1.981 local terms energy: -128.291460 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -37.256 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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -471.154798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426191 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -124.971 Base-Backbone interact. energy: -1.073 local terms energy: -128.159474 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.271 (S_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: 501 Temperature: 0.900000 Total energy: -605.484934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.484934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618441 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -169.335593 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -589.436648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779627 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.347636 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.554 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: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -578.857829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003943 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.000 local terms energy: -159.498346 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -579.899841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970567 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.003 local terms energy: -154.236395 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -574.971059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422647 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.042 local terms energy: -151.472491 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -523.264287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574961 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -134.326 Base-Backbone interact. energy: 2.384 local terms energy: -150.948773 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.400 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -558.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341568 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.123 local terms energy: -138.149715 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.095 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -544.720177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547506 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.001 local terms energy: -153.968169 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.454 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -462.220568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142610 (E_RNA) where: Base-Base interactions energy: -341.592 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.604 local terms energy: -124.946778 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -484.447092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.447092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013917 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -130.603 Base-Backbone interact. energy: 0.300 local terms energy: -133.277418 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14171799 moves confirmed later: 14366563 all moves confirmed: 28538362 percent of confirmed moves: 3.567295 current total energy: -553.807035 recalc. total energy: -553.807035 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14348450 moves confirmed later: 14549646 all moves confirmed: 28898096 percent of confirmed moves: 3.612262 current total energy: -568.787999 recalc. total energy: -568.787999 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14089685 moves confirmed later: 14288914 all moves confirmed: 28378599 percent of confirmed moves: 3.547325 current total energy: -531.713489 recalc. total energy: -531.713489 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15211394 moves confirmed later: 15426032 all moves confirmed: 30637426 percent of confirmed moves: 3.829678 current total energy: -517.456685 recalc. total energy: -517.456685 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16288572 moves confirmed later: 16541755 all moves confirmed: 32830327 percent of confirmed moves: 4.103791 current total energy: -501.915643 recalc. total energy: -501.915643 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14280764 moves confirmed later: 14469970 all moves confirmed: 28750734 percent of confirmed moves: 3.593842 current total energy: -536.510528 recalc. total energy: -536.510528 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14257598 moves confirmed later: 14451888 all moves confirmed: 28709486 percent of confirmed moves: 3.588686 current total energy: -515.723791 recalc. total energy: -515.723791 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14052123 moves confirmed later: 14244694 all moves confirmed: 28296817 percent of confirmed moves: 3.537102 current total energy: -488.656941 recalc. total energy: -488.656941 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16223729 moves confirmed later: 16474860 all moves confirmed: 32698589 percent of confirmed moves: 4.087324 current total energy: -420.623521 recalc. total energy: -420.623521 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15793490 moves confirmed later: 16033499 all moves confirmed: 31826989 percent of confirmed moves: 3.978374 current total energy: -401.653073 recalc. total energy: -401.653073 out arg RESULTS//1/ID_250-ed48d8b0_01 Time of doing 8000000 iterations: 7417.112 seconds